smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1)NCc1ccccc1 ZINC000001552959 561677563 /nfs/dbraw/zinc/67/75/63/561677563.db2.gz RULBFQDDCRBSBY-UHFFFAOYSA-N -1 1 591.875 4.254 1 0 KIAFMM CCCC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645397 561678313 /nfs/dbraw/zinc/67/83/13/561678313.db2.gz HJTYGWVWKUELMH-UHFFFAOYSA-N -1 1 513.464 4.043 1 0 KIAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000003815634 561682898 /nfs/dbraw/zinc/68/28/98/561682898.db2.gz OKNWBOKCZOFVKS-VWLOTQADSA-N -1 1 505.596 4.207 1 0 KIAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3cc-2[n-]1 ZINC000003918343 561685414 /nfs/dbraw/zinc/68/54/14/561685414.db2.gz WWWQOHIXCJDCML-UHFFFAOYSA-N -1 1 548.587 4.272 1 0 KIAFMM CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)cc1 ZINC000003963180 561691264 /nfs/dbraw/zinc/69/12/64/561691264.db2.gz VXGSKFJBVOVHRZ-UHFFFAOYSA-N -1 1 583.552 4.333 1 0 KIAFMM CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)cc1 ZINC000003963180 561691262 /nfs/dbraw/zinc/69/12/62/561691262.db2.gz VXGSKFJBVOVHRZ-UHFFFAOYSA-N -1 1 583.552 4.333 1 0 KIAFMM CCCCOC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000005729395 561697794 /nfs/dbraw/zinc/69/77/94/561697794.db2.gz SWWRFFGAPVQRMW-UHFFFAOYSA-N -1 1 515.436 4.037 1 0 KIAFMM Cc1cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)[O-] ZINC000013474182 561714496 /nfs/dbraw/zinc/71/44/96/561714496.db2.gz CFVUHXVVZNXZMC-FYYLOGMGSA-N -1 1 517.534 4.152 1 0 KIAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N1CCCC1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583019 561720180 /nfs/dbraw/zinc/72/01/80/561720180.db2.gz JUQMWUQTEVPHFW-GMUJNDQRSA-N -1 1 513.723 4.473 1 0 KIAFMM CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000013743380 561726465 /nfs/dbraw/zinc/72/64/65/561726465.db2.gz YBEVDQXWKKPKBI-CPNJWEJPSA-N -1 1 527.569 4.228 1 0 KIAFMM COc1ccc(Br)c([O-])c1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013747193 561727054 /nfs/dbraw/zinc/72/70/54/561727054.db2.gz INSDLPNRRROKEU-UHFFFAOYSA-N -1 1 519.465 4.105 1 0 KIAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@H](c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000013756559 561727255 /nfs/dbraw/zinc/72/72/55/561727255.db2.gz OKNWBOKCZOFVKS-RUZDIDTESA-N -1 1 505.596 4.207 1 0 KIAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000013800418 561730514 /nfs/dbraw/zinc/73/05/14/561730514.db2.gz KANHASGBLWIAIA-LKTAUULVSA-N -1 1 502.567 4.143 1 0 KIAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](C)c2ccccc2)cc1 ZINC000013800420 561730531 /nfs/dbraw/zinc/73/05/31/561730531.db2.gz KANHASGBLWIAIA-DAMWSAEXSA-N -1 1 502.567 4.143 1 0 KIAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(OCC(=O)[O-])c2C)c1Cl ZINC000013801616 561730565 /nfs/dbraw/zinc/73/05/65/561730565.db2.gz UMJRXGOWUIYQPG-UHFFFAOYSA-N -1 1 513.981 4.140 1 0 KIAFMM O=C(NCc1ccc(OCc2ccc3ccccc3n2)cc1)c1cccc2c(=O)cc(-c3nn[n-]n3)oc12 ZINC000013804810 561731311 /nfs/dbraw/zinc/73/13/11/561731311.db2.gz CHNHDJKUMQWGKG-UHFFFAOYSA-N -1 1 504.506 4.030 1 0 KIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(OC(F)F)c4)c3O)[nH]c2c1 ZINC000014956944 561747797 /nfs/dbraw/zinc/74/77/97/561747797.db2.gz ZGOLRRUGSXSCCK-MRXNPFEDSA-N -1 1 510.453 4.131 1 0 KIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(OC(F)F)c4)c3O)[nH]c2c1 ZINC000014956947 561747699 /nfs/dbraw/zinc/74/76/99/561747699.db2.gz ZGOLRRUGSXSCCK-INIZCTEOSA-N -1 1 510.453 4.131 1 0 KIAFMM CN1CCC([N@H+]2CCC[C@@H]2CCNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1 ZINC000014964633 561749462 /nfs/dbraw/zinc/74/94/62/561749462.db2.gz AZWPJUJCAJYRBJ-JOCHJYFZSA-N -1 1 540.730 4.425 1 0 KIAFMM CN1CCC([N@@H+]2CCC[C@@H]2CCNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1 ZINC000014964633 561749459 /nfs/dbraw/zinc/74/94/59/561749459.db2.gz AZWPJUJCAJYRBJ-JOCHJYFZSA-N -1 1 540.730 4.425 1 0 KIAFMM CN1CCC([N@H+]2CCC[C@H]2CCNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1 ZINC000014964637 561749404 /nfs/dbraw/zinc/74/94/04/561749404.db2.gz AZWPJUJCAJYRBJ-QFIPXVFZSA-N -1 1 540.730 4.425 1 0 KIAFMM CN1CCC([N@@H+]2CCC[C@H]2CCNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1 ZINC000014964637 561749403 /nfs/dbraw/zinc/74/94/03/561749403.db2.gz AZWPJUJCAJYRBJ-QFIPXVFZSA-N -1 1 540.730 4.425 1 0 KIAFMM CN1CCC([NH+]2CCC(CNc3ccccc3S(=O)(=O)[N-]c3ccc4c(c3C(=O)[O-])CCCC4)CC2)CC1 ZINC000014964665 561749388 /nfs/dbraw/zinc/74/93/88/561749388.db2.gz OQLRBPNTDGNIET-UHFFFAOYSA-N -1 1 540.730 4.283 1 0 KIAFMM COc1cc([C@@H](C)C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000014973251 561751989 /nfs/dbraw/zinc/75/19/89/561751989.db2.gz OYGOFWNPGFKSDH-IRLDBZIGSA-N -1 1 532.703 4.351 1 0 KIAFMM COc1cc([C@H](C)C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000014973254 561751973 /nfs/dbraw/zinc/75/19/73/561751973.db2.gz OYGOFWNPGFKSDH-UNMCSNQZSA-N -1 1 532.703 4.351 1 0 KIAFMM COc1cc([C@@H](C)C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000014973258 561751998 /nfs/dbraw/zinc/75/19/98/561751998.db2.gz OYGOFWNPGFKSDH-IFMALSPDSA-N -1 1 532.703 4.351 1 0 KIAFMM COc1cc([C@H](C)C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000014973262 561751986 /nfs/dbraw/zinc/75/19/86/561751986.db2.gz OYGOFWNPGFKSDH-RBBKRZOGSA-N -1 1 532.703 4.351 1 0 KIAFMM COc1cc(C2(C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc3ccc(C)c(C)c3)CC2)ccc1[N-]S(C)(=O)=O ZINC000014973303 561752002 /nfs/dbraw/zinc/75/20/02/561752002.db2.gz SNACNEOXLOPRQK-QFIPXVFZSA-N -1 1 544.714 4.280 1 0 KIAFMM COc1cc(C2(C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc3ccc(C)c(C)c3)CC2)ccc1[N-]S(C)(=O)=O ZINC000014973307 561751962 /nfs/dbraw/zinc/75/19/62/561751962.db2.gz SNACNEOXLOPRQK-JOCHJYFZSA-N -1 1 544.714 4.280 1 0 KIAFMM CCOC(=O)C1=C(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)[N-]c2ccccc2N=C1CC ZINC000017527712 561755423 /nfs/dbraw/zinc/75/54/23/561755423.db2.gz SCYHVRBJCLBIIJ-SFHVURJKSA-N -1 1 554.669 4.371 1 0 KIAFMM CCOC(=O)C1=C(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)[N-]c2ccccc2N=C1CC ZINC000017527714 561755363 /nfs/dbraw/zinc/75/53/63/561755363.db2.gz SCYHVRBJCLBIIJ-GOSISDBHSA-N -1 1 554.669 4.371 1 0 KIAFMM COc1cc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026381619 561783443 /nfs/dbraw/zinc/78/34/43/561783443.db2.gz GRZABEOCWCINDM-QFIPXVFZSA-N -1 1 549.759 4.096 1 0 KIAFMM COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026381623 561783404 /nfs/dbraw/zinc/78/34/04/561783404.db2.gz GRZABEOCWCINDM-JOCHJYFZSA-N -1 1 549.759 4.096 1 0 KIAFMM COc1cc(CNC(=S)N(O)C[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026386922 561784666 /nfs/dbraw/zinc/78/46/66/561784666.db2.gz HPZJNYWXJRUXGM-QFIPXVFZSA-N -1 1 565.758 4.197 1 0 KIAFMM COc1cc(CNC(=S)N(O)C[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026386926 561784681 /nfs/dbraw/zinc/78/46/81/561784681.db2.gz HPZJNYWXJRUXGM-JOCHJYFZSA-N -1 1 565.758 4.197 1 0 KIAFMM CCC1(CC)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000026387446 561784839 /nfs/dbraw/zinc/78/48/39/561784839.db2.gz PIPNMGRIVITFEC-RTWAWAEBSA-N -1 1 533.521 4.299 1 0 KIAFMM CCC1(CC)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000026387451 561784766 /nfs/dbraw/zinc/78/47/66/561784766.db2.gz PIPNMGRIVITFEC-NHCUHLMSSA-N -1 1 533.521 4.299 1 0 KIAFMM Cc1ccc(CCC[C@H](CC(=O)[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1 ZINC000026393089 561786317 /nfs/dbraw/zinc/78/63/17/561786317.db2.gz RGTVFBJQARSWHO-IZLXSDGUSA-N -1 1 543.749 4.092 1 0 KIAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(F)(F)F)cc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026485007 561792231 /nfs/dbraw/zinc/79/22/31/561792231.db2.gz CAZNRDJXNQISBA-WTNAPCKOSA-N -1 1 507.553 4.239 1 0 KIAFMM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)C/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O ZINC000026568888 561797652 /nfs/dbraw/zinc/79/76/52/561797652.db2.gz DUQLHBZZOWMHBA-BINFHYMYSA-N -1 1 702.789 4.496 1 0 KIAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nn[n-]n1)c1ccccc1 ZINC000026574548 561798787 /nfs/dbraw/zinc/79/87/87/561798787.db2.gz YJQINHPCTZLUMY-NJHUKAMJSA-N -1 1 638.773 4.140 1 0 KIAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)C[P@](=O)([O-])O)c1ccccc1 ZINC000026575285 561799128 /nfs/dbraw/zinc/79/91/28/561799128.db2.gz UFPWVIGWXJVEAI-RNXDMLAYSA-N -1 1 636.686 4.171 1 0 KIAFMM Cc1cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)[O-] ZINC000026577425 561801504 /nfs/dbraw/zinc/80/15/04/561801504.db2.gz CFVUHXVVZNXZMC-JTHBVZDNSA-N -1 1 517.534 4.152 1 0 KIAFMM Cc1cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)[O-] ZINC000026577426 561801569 /nfs/dbraw/zinc/80/15/69/561801569.db2.gz CFVUHXVVZNXZMC-GMAHTHKFSA-N -1 1 517.534 4.152 1 0 KIAFMM Cc1cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)[O-] ZINC000026577427 561801543 /nfs/dbraw/zinc/80/15/43/561801543.db2.gz CFVUHXVVZNXZMC-GGAORHGYSA-N -1 1 517.534 4.152 1 0 KIAFMM C[NH+](C)CCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc([P@](=O)([O-])C[P@](=O)([O-])O)cc3)nc21 ZINC000026833704 561823552 /nfs/dbraw/zinc/82/35/52/561823552.db2.gz IRTJEGHEFGQHOM-UHFFFAOYSA-N -1 1 626.374 4.492 1 0 KIAFMM COc1cc(CNC(=S)NC[C@@H](COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026840275 561825572 /nfs/dbraw/zinc/82/55/72/561825572.db2.gz UIEOBDKGUBTJQD-DEOSSOPVSA-N -1 1 569.749 4.364 1 0 KIAFMM COc1cc(CNC(=S)NC[C@H](COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026840278 561825623 /nfs/dbraw/zinc/82/56/23/561825623.db2.gz UIEOBDKGUBTJQD-XMMPIXPASA-N -1 1 569.749 4.364 1 0 KIAFMM CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)c(F)c1 ZINC000026954881 561829176 /nfs/dbraw/zinc/82/91/76/561829176.db2.gz SISHUQWGICPIJE-ZFWHIUCFSA-N -1 1 564.676 4.246 1 0 KIAFMM CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCC(C)C ZINC000026964198 561829771 /nfs/dbraw/zinc/82/97/71/561829771.db2.gz UPGYMGTUYVNKAQ-OFEZKSIWSA-N -1 1 578.703 4.492 1 0 KIAFMM CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CC(C)C ZINC000026968173 561830231 /nfs/dbraw/zinc/83/02/31/561830231.db2.gz DLLJRVOHSIECEJ-ZFWHIUCFSA-N -1 1 564.676 4.102 1 0 KIAFMM CCc1cccc(OC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027195129 561844116 /nfs/dbraw/zinc/84/41/16/561844116.db2.gz HPSVGPXJVPTNPI-XRHWURSXSA-N -1 1 532.593 4.475 1 0 KIAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](C)c2ccccc2C)cc1 ZINC000027204101 561845600 /nfs/dbraw/zinc/84/56/00/561845600.db2.gz QPZJVKVINGMRAL-KDNICUHISA-N -1 1 516.594 4.451 1 0 KIAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](C)c2ccccc2C)cc1 ZINC000027204107 561845541 /nfs/dbraw/zinc/84/55/41/561845541.db2.gz QPZJVKVINGMRAL-WOMPXMGTSA-N -1 1 516.594 4.451 1 0 KIAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027323471 561853131 /nfs/dbraw/zinc/85/31/31/561853131.db2.gz QKMPXWWPKOMTSJ-UHFFFAOYSA-N -1 1 757.910 4.189 1 0 KIAFMM CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027328822 561854259 /nfs/dbraw/zinc/85/42/59/561854259.db2.gz AHPOOXPMRDFDCN-UHFFFAOYSA-N -1 1 757.910 4.189 1 0 KIAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027330864 561854899 /nfs/dbraw/zinc/85/48/99/561854899.db2.gz QISDNCLSZGDCNZ-UHFFFAOYSA-N -1 1 757.910 4.189 1 0 KIAFMM CSCC[C@H](NC(=O)c1ccc(CN(Cc2c[nH]cn2)Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027517890 561861666 /nfs/dbraw/zinc/86/16/66/561861666.db2.gz DNQNJLLRSCYHPU-SANMLTNESA-N -1 1 532.670 4.247 1 0 KIAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCc1nn[n-]n1)c1ccccc1 ZINC000027548447 561867473 /nfs/dbraw/zinc/86/74/73/561867473.db2.gz YJQINHPCTZLUMY-ZABPBAJSSA-N -1 1 638.773 4.140 1 0 KIAFMM CCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccccc5Cl)CC4)c3)oc2c1 ZINC000027553778 561868813 /nfs/dbraw/zinc/86/88/13/561868813.db2.gz CKCZRQYRPXOTDS-UHFFFAOYSA-N -1 1 637.085 4.493 1 0 KIAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3o2)ccc1OC ZINC000027554236 561868979 /nfs/dbraw/zinc/86/89/79/561868979.db2.gz HRVLZLCPHRWBPL-UHFFFAOYSA-N -1 1 637.085 4.493 1 0 KIAFMM CCCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089519 561899688 /nfs/dbraw/zinc/89/96/88/561899688.db2.gz VPGGRNFQPDREAD-RRPNLBNLSA-N -1 1 576.694 4.246 1 0 KIAFMM CCCCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089526 561899674 /nfs/dbraw/zinc/89/96/74/561899674.db2.gz VPGGRNFQPDREAD-SVBPBHIXSA-N -1 1 576.694 4.246 1 0 KIAFMM O=C(NCCCCCCNC(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1[O-] ZINC000028241981 561910481 /nfs/dbraw/zinc/91/04/81/561910481.db2.gz MBADOFPDPVTQHY-UHFFFAOYSA-N -1 1 514.214 4.343 1 0 KIAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CCCCCCCc1ccc3c(n1)NCCC3)C(=O)[O-])C(=O)C2 ZINC000028374706 561918974 /nfs/dbraw/zinc/91/89/74/561918974.db2.gz SDUQEHZORCVRMT-SBQVMTCPSA-N -1 1 519.708 4.091 1 0 KIAFMM O=C([O-])[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 ZINC000028461073 561925111 /nfs/dbraw/zinc/92/51/11/561925111.db2.gz DCFQDPBZWWAPCG-QHCPKHFHSA-N -1 1 530.562 4.049 1 0 KIAFMM COc1cc(-c2nc3c(c(=O)[n-]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc(OC)c1OC ZINC000028524422 561930855 /nfs/dbraw/zinc/93/08/55/561930855.db2.gz LBYRUPATAKKTAT-XLIONFOSSA-N -1 1 509.584 4.063 1 0 KIAFMM COc1cc(-c2nc3c(c(=O)[n-]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc(OC)c1OC ZINC000028524423 561930859 /nfs/dbraw/zinc/93/08/59/561930859.db2.gz LBYRUPATAKKTAT-PXNSSMCTSA-N -1 1 509.584 4.063 1 0 KIAFMM COc1cc(-c2nc3c(c(=O)[n-]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc(OC)c1OC ZINC000028524424 561930876 /nfs/dbraw/zinc/93/08/76/561930876.db2.gz LBYRUPATAKKTAT-YLJYHZDGSA-N -1 1 509.584 4.063 1 0 KIAFMM COc1cc(-c2nc3c(c(=O)[n-]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc(OC)c1OC ZINC000028524425 561930862 /nfs/dbraw/zinc/93/08/62/561930862.db2.gz LBYRUPATAKKTAT-FXAWDEMLSA-N -1 1 509.584 4.063 1 0 KIAFMM CC(C)(C)C1CCC2(CN(c3ccc(S(C)(=O)=O)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028525845 561931740 /nfs/dbraw/zinc/93/17/40/561931740.db2.gz NYGWTHMERMBORG-UHFFFAOYSA-N -1 1 565.700 4.273 1 0 KIAFMM CC(C)(C)C1CCC2(CN(c3ccc(S(C)(=O)=O)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028525845 561931738 /nfs/dbraw/zinc/93/17/38/561931738.db2.gz NYGWTHMERMBORG-UHFFFAOYSA-N -1 1 565.700 4.273 1 0 KIAFMM CC(C)c1ncc(COCCCCc2nn[nH]n2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569428 561937996 /nfs/dbraw/zinc/93/79/96/561937996.db2.gz AKFLHAHWVBKFNI-UHFFFAOYSA-N -1 1 506.451 4.361 1 0 KIAFMM CCc1cc(Nc2cc(=O)n(CCCCCN3C[C@@H]4[C@H](C3)OCCN4c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)c(=O)[nH]2)ccc1C ZINC000028569523 561938197 /nfs/dbraw/zinc/93/81/97/561938197.db2.gz AZLODONDCTYFJR-ZWXJPIIXSA-N -1 1 686.785 4.398 1 0 KIAFMM CCc1cc(Nc2cc(=O)n(CCCCCN3C[C@H]4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)[C@@H]4C3)c(=O)[nH]2)ccc1C ZINC000028569524 561938214 /nfs/dbraw/zinc/93/82/14/561938214.db2.gz AZLODONDCTYFJR-ROJLCIKYSA-N -1 1 686.785 4.398 1 0 KIAFMM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2c1 ZINC000028640806 561943063 /nfs/dbraw/zinc/94/30/63/561943063.db2.gz MMHOYLKBDWWVGK-UHFFFAOYSA-N -1 1 595.519 4.074 1 0 KIAFMM CCCCn1c2[nH]c(Cc3ccc([N-]S(=O)(=O)c4ccccc4)cc3)nc2c(=O)n(Cc2ccccc2F)c1=O ZINC000028708812 561950453 /nfs/dbraw/zinc/95/04/53/561950453.db2.gz AFGRQQIJWPUNJH-UHFFFAOYSA-N -1 1 561.639 4.265 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NCCN4CCOCC4)nc3)c2n1C ZINC000028710606 561951554 /nfs/dbraw/zinc/95/15/54/561951554.db2.gz HCKRXHOVWPVNJZ-UHFFFAOYSA-N -1 1 677.828 4.500 1 0 KIAFMM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1[O-])C(=O)OC ZINC000028712819 561953501 /nfs/dbraw/zinc/95/35/01/561953501.db2.gz ATTFTEBGKPAXMR-KXXXHFJOSA-N -1 1 522.646 4.401 1 0 KIAFMM COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1[O-] ZINC000028712821 561953456 /nfs/dbraw/zinc/95/34/56/561953456.db2.gz ZUYNXVUQUGSGHN-ZFNDORMUSA-N -1 1 716.795 4.486 1 0 KIAFMM O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])cc(-c4ccc(O)cc4)oc-3c2)[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O ZINC000028816576 561964379 /nfs/dbraw/zinc/96/43/79/561964379.db2.gz XLRROJNLELUHOS-FTJBIWNASA-N -1 1 708.672 4.284 1 0 KIAFMM Cc1c(CN(C)C[C@@H](O)c2ccc(C(=O)[O-])cc2)sc2c1n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028822561 561967352 /nfs/dbraw/zinc/96/73/52/561967352.db2.gz RYXHELZDNOYZRR-JOCHJYFZSA-N -1 1 554.068 4.355 1 0 KIAFMM Cc1c(CN(C)C[C@H](O)c2ccc(C(=O)[O-])cc2)sc2c1n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028822562 561967309 /nfs/dbraw/zinc/96/73/09/561967309.db2.gz RYXHELZDNOYZRR-QFIPXVFZSA-N -1 1 554.068 4.355 1 0 KIAFMM CC(C)(C)OC(=O)NCCCCCCNC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000028827370 561971759 /nfs/dbraw/zinc/97/17/59/561971759.db2.gz HZSIRKVWEQGPAH-UHFFFAOYSA-N -1 1 526.586 4.451 1 0 KIAFMM CC(C)(C)OC(=O)NCCCCCCNC(=O)COc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000028827370 561971758 /nfs/dbraw/zinc/97/17/58/561971758.db2.gz HZSIRKVWEQGPAH-UHFFFAOYSA-N -1 1 526.586 4.451 1 0 KIAFMM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977469 561987203 /nfs/dbraw/zinc/98/72/03/561987203.db2.gz UQJXREUQULDMBU-HJOGWXRNSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977475 561987220 /nfs/dbraw/zinc/98/72/20/561987220.db2.gz UQJXREUQULDMBU-SGNDLWITSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977481 561987191 /nfs/dbraw/zinc/98/71/91/561987191.db2.gz UQJXREUQULDMBU-KMDXXIMOSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977488 561987135 /nfs/dbraw/zinc/98/71/35/561987135.db2.gz UQJXREUQULDMBU-TZRRMPRUSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977494 561987150 /nfs/dbraw/zinc/98/71/50/561987150.db2.gz UQJXREUQULDMBU-VXNXHJTFSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977499 561987154 /nfs/dbraw/zinc/98/71/54/561987154.db2.gz UQJXREUQULDMBU-SMIHKQSGSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977505 561987224 /nfs/dbraw/zinc/98/72/24/561987224.db2.gz UQJXREUQULDMBU-RBZQAINGSA-N -1 1 606.648 4.069 1 0 KIAFMM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977511 561987199 /nfs/dbraw/zinc/98/71/99/561987199.db2.gz UQJXREUQULDMBU-WXFUMESZSA-N -1 1 606.648 4.069 1 0 KIAFMM CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3cc4ccc(Cl)cc4o3)C2=O)c(F)c1 ZINC000028979563 561988231 /nfs/dbraw/zinc/98/82/31/561988231.db2.gz WXJFYWVEBPDPFE-HXUWFJFHSA-N -1 1 563.028 4.380 1 0 KIAFMM CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)c3cc4ccc(Cl)cc4o3)C2=O)c(F)c1 ZINC000028979569 561988283 /nfs/dbraw/zinc/98/82/83/561988283.db2.gz WXJFYWVEBPDPFE-FQEVSTJZSA-N -1 1 563.028 4.380 1 0 KIAFMM CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3cc4cc(Cl)ccc4o3)C2=O)c(F)c1 ZINC000028979574 561988334 /nfs/dbraw/zinc/98/83/34/561988334.db2.gz RPEBFLBSZDYQHK-HXUWFJFHSA-N -1 1 563.028 4.380 1 0 KIAFMM CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)c3cc4cc(Cl)ccc4o3)C2=O)c(F)c1 ZINC000028979580 561988298 /nfs/dbraw/zinc/98/82/98/561988298.db2.gz RPEBFLBSZDYQHK-FQEVSTJZSA-N -1 1 563.028 4.380 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)N[C@@H](C)C(C)(C)C)NN2)c1 ZINC000029043731 561992057 /nfs/dbraw/zinc/99/20/57/561992057.db2.gz QURFEIPUUCEGFP-SFHVURJKSA-N -1 1 586.759 4.146 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)N[C@H](C)c3ccccc3)NN2)c1 ZINC000029043749 561992020 /nfs/dbraw/zinc/99/20/20/561992020.db2.gz LNLSXESGEUYARJ-HXUWFJFHSA-N -1 1 606.749 4.473 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)N(C)Cc3ccccc3)NN2)c1 ZINC000029043888 561992222 /nfs/dbraw/zinc/99/22/22/561992222.db2.gz OHDLJQSKTJYPMI-UHFFFAOYSA-N -1 1 606.749 4.254 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)N[C@@H](C)c3ccccc3)NN2)c1 ZINC000029043891 561992176 /nfs/dbraw/zinc/99/21/76/561992176.db2.gz LNLSXESGEUYARJ-FQEVSTJZSA-N -1 1 606.749 4.473 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NCC3CCCCC3)NN2)c1 ZINC000029044021 561992205 /nfs/dbraw/zinc/99/22/05/561992205.db2.gz XDDCGVSHLSUOOS-UHFFFAOYSA-N -1 1 598.770 4.292 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)N[C@H](C)C(C)(C)C)NN2)c1 ZINC000029046060 561992699 /nfs/dbraw/zinc/99/26/99/561992699.db2.gz QURFEIPUUCEGFP-GOSISDBHSA-N -1 1 586.759 4.146 1 0 KIAFMM O=[P@]([O-])(O)Cc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000029051966 561994468 /nfs/dbraw/zinc/99/44/68/561994468.db2.gz GRXUBGNQPYLDOJ-UHFFFAOYSA-N -1 1 515.553 4.274 1 0 KIAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc([C@@H]4CCCC4=O)ccc3N2)c1=O ZINC000029128880 562001286 /nfs/dbraw/zinc/00/12/86/562001286.db2.gz CCUNFUNALKIXEK-INIZCTEOSA-N -1 1 526.640 4.121 1 0 KIAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc([C@H]4CCCC4=O)ccc3N2)c1=O ZINC000029128881 562001323 /nfs/dbraw/zinc/00/13/23/562001323.db2.gz CCUNFUNALKIXEK-MRXNPFEDSA-N -1 1 526.640 4.121 1 0 KIAFMM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O ZINC000029552795 562031428 /nfs/dbraw/zinc/03/14/28/562031428.db2.gz RHYFMOCFCFUTNH-GZNVFMSSSA-N -1 1 688.762 4.106 1 0 in-vivo KIAFMM COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)N4C ZINC000029568187 562034785 /nfs/dbraw/zinc/03/47/85/562034785.db2.gz DSXIISQKSWGLTE-XINAHUGZSA-N -1 1 508.706 4.116 1 0 KIAFMM COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)N4C ZINC000029568189 562034774 /nfs/dbraw/zinc/03/47/74/562034774.db2.gz DSXIISQKSWGLTE-MGEKTZQNSA-N -1 1 508.706 4.116 1 0 KIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802365 562041735 /nfs/dbraw/zinc/04/17/35/562041735.db2.gz FFZJOTGZMQUHMZ-UHFFFAOYSA-N -1 1 517.538 4.159 1 0 KIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccc4F)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802368 562041863 /nfs/dbraw/zinc/04/18/63/562041863.db2.gz FWIRQPTYAFFUNS-UHFFFAOYSA-N -1 1 535.528 4.299 1 0 KIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4cccc(F)c4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802370 562041920 /nfs/dbraw/zinc/04/19/20/562041920.db2.gz CACMQTZSAXPCFI-UHFFFAOYSA-N -1 1 535.528 4.299 1 0 KIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4ccc(F)cc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802373 562041911 /nfs/dbraw/zinc/04/19/11/562041911.db2.gz HXWAXUQSZMRTTE-UHFFFAOYSA-N -1 1 535.528 4.299 1 0 KIAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccn5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802381 562041857 /nfs/dbraw/zinc/04/18/57/562041857.db2.gz FUUSOAVBYCIIOJ-UHFFFAOYSA-N -1 1 529.509 4.341 1 0 KIAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802385 562041845 /nfs/dbraw/zinc/04/18/45/562041845.db2.gz ONEARHBMUZXDAC-UHFFFAOYSA-N -1 1 529.509 4.341 1 0 KIAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802388 562041848 /nfs/dbraw/zinc/04/18/48/562041848.db2.gz QKSNNIINMGAXNH-UHFFFAOYSA-N -1 1 529.509 4.341 1 0 KIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802396 562041902 /nfs/dbraw/zinc/04/19/02/562041902.db2.gz NWCAKMHOURFTPM-UHFFFAOYSA-N -1 1 503.511 4.482 1 0 KIAFMM COc1ccc2nc([C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1 ZINC000036088861 562046653 /nfs/dbraw/zinc/04/66/53/562046653.db2.gz OCUSSLOAZHSQMT-WDYNHAJCSA-N -1 1 616.721 4.392 1 0 KIAFMM COc1ccc2nc([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1 ZINC000036088864 562046620 /nfs/dbraw/zinc/04/66/20/562046620.db2.gz OCUSSLOAZHSQMT-VMPREFPWSA-N -1 1 616.721 4.392 1 0 KIAFMM COc1ccc2nc([C@@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1 ZINC000036088867 562046659 /nfs/dbraw/zinc/04/66/59/562046659.db2.gz OCUSSLOAZHSQMT-FQLXRVMXSA-N -1 1 616.721 4.392 1 0 KIAFMM COc1ccc2nc([C@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1 ZINC000036088870 562046602 /nfs/dbraw/zinc/04/66/02/562046602.db2.gz OCUSSLOAZHSQMT-URLMMPGGSA-N -1 1 616.721 4.392 1 0 KIAFMM CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2[O-])CC1 ZINC000036184884 562050496 /nfs/dbraw/zinc/05/04/96/562050496.db2.gz MBSUFDFTBSAUCT-UHFFFAOYSA-N -1 1 534.461 4.205 1 0 KIAFMM CC(C)[C@@H](Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1)C(=O)[O-] ZINC000036187748 562050911 /nfs/dbraw/zinc/05/09/11/562050911.db2.gz GSZHOWDOPPWVOO-XMMPIXPASA-N -1 1 509.676 4.150 1 0 KIAFMM CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000036222414 562051662 /nfs/dbraw/zinc/05/16/62/562051662.db2.gz YBEVDQXWKKPKBI-UYRXBGFRSA-N -1 1 527.569 4.228 1 0 KIAFMM CCCn1cc(C([O-])=C2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)c2ccccc21 ZINC000038377705 562071621 /nfs/dbraw/zinc/07/16/21/562071621.db2.gz GIVUNOYVRYOCFE-ARPQJKGZSA-N -1 1 649.833 4.059 1 0 KIAFMM CCCC[C@H](Sc1nc2c([O-])cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862532 562080936 /nfs/dbraw/zinc/08/09/36/562080936.db2.gz QUXPGMZPWUFDOS-NRFANRHFSA-N -1 1 529.062 4.120 1 0 KIAFMM CCCC[C@@H](Sc1nc2c([O-])cccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862534 562080955 /nfs/dbraw/zinc/08/09/55/562080955.db2.gz QUXPGMZPWUFDOS-OAQYLSRUSA-N -1 1 529.062 4.120 1 0 KIAFMM Cn1c2cc(C(=O)NCCn3cccc3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040914678 562083762 /nfs/dbraw/zinc/08/37/62/562083762.db2.gz POCIFVRYGQKGFJ-UHFFFAOYSA-N -1 1 512.953 4.473 1 0 KIAFMM CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccc(OC)cc1)cc3[N-]S(=O)(=O)CCC2 ZINC000042966911 581091754 /nfs/dbraw/zinc/09/17/54/581091754.db2.gz PZOWVJSFRDNGMG-LMSSTIIKSA-N -1 1 576.719 4.172 1 0 KIAFMM CC(C)CCc1c(F)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c([O-])c2ccccc21 ZINC000043064724 562645287 /nfs/dbraw/zinc/64/52/87/562645287.db2.gz SKNZVSIWDQKRCH-UHFFFAOYSA-N -1 1 505.593 4.206 1 0 KIAFMM Cc1ccnc(NC[C@@H]2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)C2)c1 ZINC000043171696 562646520 /nfs/dbraw/zinc/64/65/20/562646520.db2.gz UEBUMZGZKUPTHB-ZCYQVOJMSA-N -1 1 514.626 4.206 1 0 KIAFMM Cc1ccnc(NC[C@H]2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)C2)c1 ZINC000043171698 562646530 /nfs/dbraw/zinc/64/65/30/562646530.db2.gz UEBUMZGZKUPTHB-NOZRDPDXSA-N -1 1 514.626 4.206 1 0 KIAFMM Cc1ccnc(NC[C@@H]2CC(=O)N(c3ccc(C[C@@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)C2)c1 ZINC000043171700 562646540 /nfs/dbraw/zinc/64/65/40/562646540.db2.gz UEBUMZGZKUPTHB-UKILVPOCSA-N -1 1 514.626 4.206 1 0 KIAFMM Cc1ccnc(NC[C@H]2CC(=O)N(c3ccc(C[C@@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)C2)c1 ZINC000043171702 562646605 /nfs/dbraw/zinc/64/66/05/562646605.db2.gz UEBUMZGZKUPTHB-ILBGXUMGSA-N -1 1 514.626 4.206 1 0 KIAFMM O=C1C=C([O-])C2=C(O)C(=O)C(c3ccc(O)cc3)OC2=C1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 ZINC000044306944 562653911 /nfs/dbraw/zinc/65/39/11/562653911.db2.gz ZQUOQMBQCOHMKD-YWEHKCAJSA-N -1 1 556.479 4.499 1 0 KIAFMM CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc([O-])c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000044351212 562654547 /nfs/dbraw/zinc/65/45/47/562654547.db2.gz ZOBPQYRFOOKIQZ-JZZSZVNESA-N -1 1 627.134 4.185 1 0 KIAFMM COc1ccc(-c2oc3c(Br)c(OC)c(Br)c(=O)c-3c([O-])c2OC)cc1O ZINC000049071592 562664134 /nfs/dbraw/zinc/66/41/34/562664134.db2.gz XRBRDMFKWYVSKH-UHFFFAOYSA-N -1 1 502.111 4.422 1 0 KIAFMM Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000049677890 562668373 /nfs/dbraw/zinc/66/83/73/562668373.db2.gz LRJXQAWFNQBGLZ-QHCPKHFHSA-N -1 1 578.613 4.027 1 0 KIAFMM Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCCc1ccc2c(n1)NCCC2 ZINC000049677924 562668361 /nfs/dbraw/zinc/66/83/61/562668361.db2.gz GFGRBKXJVOAPLF-DEOSSOPVSA-N -1 1 592.640 4.417 1 0 KIAFMM Cc1cccc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)[O-])cc2N)n1 ZINC000049678360 562668528 /nfs/dbraw/zinc/66/85/28/562668528.db2.gz IALCADUNFMACEG-QFIPXVFZSA-N -1 1 566.602 4.236 1 0 KIAFMM Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)[O-])cc2N)c1 ZINC000049694549 562669463 /nfs/dbraw/zinc/66/94/63/562669463.db2.gz MMTMLJZCVSAZFC-QFIPXVFZSA-N -1 1 566.602 4.236 1 0 KIAFMM N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000049694689 562669671 /nfs/dbraw/zinc/66/96/71/562669671.db2.gz SQTZBDCDTXLJJB-CONSDPRKSA-N -1 1 547.655 4.234 1 0 KIAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC(=O)N(CC)CC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694896 562669905 /nfs/dbraw/zinc/66/99/05/562669905.db2.gz DQCHMRGPCMAMAF-RYWJPUDZSA-N -1 1 706.745 4.248 1 0 KIAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC(=O)N(CC)CC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694897 562669957 /nfs/dbraw/zinc/66/99/57/562669957.db2.gz DQCHMRGPCMAMAF-ARPOTICCSA-N -1 1 706.745 4.248 1 0 KIAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC(=O)N(CC)CC)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694898 562669942 /nfs/dbraw/zinc/66/99/42/562669942.db2.gz DQCHMRGPCMAMAF-JRYPVQGPSA-N -1 1 706.745 4.248 1 0 KIAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC(=O)N(CC)CC)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694899 562669919 /nfs/dbraw/zinc/66/99/19/562669919.db2.gz DQCHMRGPCMAMAF-GERKYKROSA-N -1 1 706.745 4.248 1 0 KIAFMM CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000049695405 562670518 /nfs/dbraw/zinc/67/05/18/562670518.db2.gz WGHOQSIOKMBZIJ-VWLOTQADSA-N -1 1 620.650 4.403 1 0 KIAFMM CC(C)(C)[C@H]1C([O-])=C(C2=C(Cl)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000049723380 562673339 /nfs/dbraw/zinc/67/33/39/562673339.db2.gz ZTHKLZQNQULRPT-OAQYLSRUSA-N -1 1 570.064 4.074 1 0 KIAFMM COc1ccc(C(=O)OC[C@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049756295 562674970 /nfs/dbraw/zinc/67/49/70/562674970.db2.gz JLQJYJGNBFOWMP-CDFDACKPSA-N -1 1 616.575 4.236 1 0 KIAFMM COc1ccc(C(=O)OC[C@@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049756296 562674925 /nfs/dbraw/zinc/67/49/25/562674925.db2.gz JLQJYJGNBFOWMP-AIGPYBJDSA-N -1 1 616.575 4.236 1 0 KIAFMM COc1ccc(C(=O)OC[C@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049756297 562674948 /nfs/dbraw/zinc/67/49/48/562674948.db2.gz JLQJYJGNBFOWMP-PNEQTXRNSA-N -1 1 616.575 4.236 1 0 KIAFMM COc1ccc(C(=O)OC[C@@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049756298 562674941 /nfs/dbraw/zinc/67/49/41/562674941.db2.gz JLQJYJGNBFOWMP-GDWLNVSCSA-N -1 1 616.575 4.236 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccccc2)ccc1O ZINC000049757036 562675462 /nfs/dbraw/zinc/67/54/62/562675462.db2.gz ZUYHUBSIXWAAHE-WZFJQBBKSA-N -1 1 586.549 4.227 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccccc2)ccc1O ZINC000049757037 562675471 /nfs/dbraw/zinc/67/54/71/562675471.db2.gz ZUYHUBSIXWAAHE-GFOCBTRVSA-N -1 1 586.549 4.227 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccccc2)ccc1O ZINC000049757038 562675467 /nfs/dbraw/zinc/67/54/67/562675467.db2.gz ZUYHUBSIXWAAHE-HMAILUFVSA-N -1 1 586.549 4.227 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccccc2)ccc1O ZINC000049757039 562675460 /nfs/dbraw/zinc/67/54/60/562675460.db2.gz ZUYHUBSIXWAAHE-GDZAYFCTSA-N -1 1 586.549 4.227 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000049757043 562675447 /nfs/dbraw/zinc/67/54/47/562675447.db2.gz VEEXMBWYKDPLOV-OYUXKOKYSA-N -1 1 676.627 4.253 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000049757044 562675436 /nfs/dbraw/zinc/67/54/36/562675436.db2.gz VEEXMBWYKDPLOV-OOUBJREFSA-N -1 1 676.627 4.253 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000049757045 562675449 /nfs/dbraw/zinc/67/54/49/562675449.db2.gz VEEXMBWYKDPLOV-YDNNJTOHSA-N -1 1 676.627 4.253 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000049757046 562675477 /nfs/dbraw/zinc/67/54/77/562675477.db2.gz VEEXMBWYKDPLOV-KYXYXWHUSA-N -1 1 676.627 4.253 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc(OC)c(OC)c2)ccc1O ZINC000049757314 562675822 /nfs/dbraw/zinc/67/58/22/562675822.db2.gz KLDNHNLUMFGOCH-KYXYXWHUSA-N -1 1 646.601 4.245 1 0 KIAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc(OC)c(OC)c2)ccc1O ZINC000049757315 562675855 /nfs/dbraw/zinc/67/58/55/562675855.db2.gz KLDNHNLUMFGOCH-OOUBJREFSA-N -1 1 646.601 4.245 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc(OC)c(OC)c2)ccc1O ZINC000049757316 562675892 /nfs/dbraw/zinc/67/58/92/562675892.db2.gz KLDNHNLUMFGOCH-YDNNJTOHSA-N -1 1 646.601 4.245 1 0 KIAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc(OC)c(OC)c2)ccc1O ZINC000049757317 562675886 /nfs/dbraw/zinc/67/58/86/562675886.db2.gz KLDNHNLUMFGOCH-OYUXKOKYSA-N -1 1 646.601 4.245 1 0 KIAFMM CCO[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)Oc1c(OC)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OC ZINC000049762197 562676388 /nfs/dbraw/zinc/67/63/88/562676388.db2.gz FEQZBFHFXKCFBZ-PTJQVGQKSA-N -1 1 556.564 4.053 1 0 KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](C)C1CCCCC1 ZINC000049776287 562679324 /nfs/dbraw/zinc/67/93/24/562679324.db2.gz GWHRSTGESQKJIQ-QHWQCBGESA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](C)C1CCCCC1 ZINC000049776288 562679326 /nfs/dbraw/zinc/67/93/26/562679326.db2.gz GWHRSTGESQKJIQ-DOAVHBFLSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](C)C1CCCCC1 ZINC000049776289 562679338 /nfs/dbraw/zinc/67/93/38/562679338.db2.gz GWHRSTGESQKJIQ-KRPMDEGWSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](C)C1CCCCC1 ZINC000049776290 562679311 /nfs/dbraw/zinc/67/93/11/562679311.db2.gz GWHRSTGESQKJIQ-LOBJQDIOSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM CCC/C=C/c1cccc(C=CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000049777743 562680478 /nfs/dbraw/zinc/68/04/78/562680478.db2.gz GAPGBCMVKYYLTD-XMURYDHPSA-N -1 1 663.775 4.209 1 0 KIAFMM CCCCCc1ccc(C=CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000049777744 562680466 /nfs/dbraw/zinc/68/04/66/562680466.db2.gz TXOAOQHMXQFKBS-JFBZLCAUSA-N -1 1 665.791 4.128 1 0 KIAFMM CCCCCc1ccc(CCC(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000049777823 562680546 /nfs/dbraw/zinc/68/05/46/562680546.db2.gz GTDVHSWNLPUFJK-GMTSZFNJSA-N -1 1 667.807 4.048 1 0 KIAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccc(OCc2ccccc2)cc1 ZINC000049778024 562680791 /nfs/dbraw/zinc/68/07/91/562680791.db2.gz VEFXZZWWSVNSSU-IMKBVMFZSA-N -1 1 705.768 4.071 1 0 KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000049778155 562680973 /nfs/dbraw/zinc/68/09/73/562680973.db2.gz GWHRSTGESQKJIQ-DCGQFENPSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000049778156 562680946 /nfs/dbraw/zinc/68/09/46/562680946.db2.gz GWHRSTGESQKJIQ-OLKFNOBJSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM CCCCCc1ccccc1CCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049781002 562682535 /nfs/dbraw/zinc/68/25/35/562682535.db2.gz ZRXNKRZQEGFFHJ-GMTSZFNJSA-N -1 1 667.807 4.048 1 0 KIAFMM O=C([N-]CCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)-c1nc(co1)-c1nc(co1)C(=O)NC2)C(F)(F)F ZINC000049793738 562685128 /nfs/dbraw/zinc/68/51/28/562685128.db2.gz XAFHCBJACCSXQB-UHFFFAOYSA-N -1 1 674.552 4.096 1 0 KIAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1OCc1ccccc1 ZINC000049863653 562689132 /nfs/dbraw/zinc/68/91/32/562689132.db2.gz WALAGVQZMWWJFG-AFEGWXKPSA-N -1 1 705.768 4.071 1 0 KIAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccc(OCc2ccccc2)cc1 ZINC000049863738 562689152 /nfs/dbraw/zinc/68/91/52/562689152.db2.gz VEFXZZWWSVNSSU-XFQWPLCWSA-N -1 1 705.768 4.071 1 0 KIAFMM Cc1cc(=O)oc2cc(C(=O)[N-]C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)ccc12 ZINC000049877959 562690367 /nfs/dbraw/zinc/69/03/67/562690367.db2.gz UHUPPMCJLSQMAG-URLMMPGGSA-N -1 1 652.704 4.408 1 0 KIAFMM Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[N-]C(=O)C(F)(F)F)NC(=O)OCc3ccccc3)ccc12 ZINC000049933054 562694867 /nfs/dbraw/zinc/69/48/67/562694867.db2.gz WCZXJLNJZYPBIG-FQEVSTJZSA-N -1 1 533.503 4.184 1 0 KIAFMM CCc1cc(Nc2cc(=O)n(CCCCCN3C[C@H]4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)[C@H]4C3)c(=O)[nH]2)ccc1C ZINC000049937586 562694975 /nfs/dbraw/zinc/69/49/75/562694975.db2.gz AZLODONDCTYFJR-AJQTZOPKSA-N -1 1 686.785 4.398 1 0 KIAFMM CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1[O-])C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049938337 562695213 /nfs/dbraw/zinc/69/52/13/562695213.db2.gz NHBUGOYHTMPKCG-QGRQJHSQSA-N -1 1 687.863 4.294 1 0 KIAFMM CCC[N@@H+](CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC)CCOP(=O)([O-])[O-] ZINC000049942299 562695442 /nfs/dbraw/zinc/69/54/42/562695442.db2.gz QEYXKNVAIMOMBW-UHFFFAOYSA-N -1 1 649.592 4.155 1 0 KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000049942471 562695536 /nfs/dbraw/zinc/69/55/36/562695536.db2.gz GWHRSTGESQKJIQ-PGWVRULESA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000049942472 562695547 /nfs/dbraw/zinc/69/55/47/562695547.db2.gz GWHRSTGESQKJIQ-MLQVQPHTSA-N -1 1 682.862 4.346 1 0 in-vivo KIAFMM Cc1ccccc1-n1c(Cn2nc(-c3ccc([O-])c(F)c3)c3c2ncnc3N)nc2cccc(C)c2c1=O ZINC000051768788 562695909 /nfs/dbraw/zinc/69/59/09/562695909.db2.gz TYLTZPAGUBOPCU-UHFFFAOYSA-N -1 1 507.529 4.284 1 0 in-vitro KIAFMM CC(C)[C@H](Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1)C(=O)[O-] ZINC000053084486 562696185 /nfs/dbraw/zinc/69/61/85/562696185.db2.gz GSZHOWDOPPWVOO-DEOSSOPVSA-N -1 1 509.676 4.150 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Cc1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000058534393 562698687 /nfs/dbraw/zinc/69/86/87/562698687.db2.gz JLCFXFHQOHKZNK-UHFFFAOYSA-N -1 1 569.724 4.410 1 0 KIAFMM CCc1cc(Nc2cc(=O)n(CCCCCN3C[C@@H]4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)[C@H]4C3)c(=O)[nH]2)ccc1C ZINC000058555176 562699287 /nfs/dbraw/zinc/69/92/87/562699287.db2.gz AZLODONDCTYFJR-ACHIHNKUSA-N -1 1 686.785 4.398 1 0 KIAFMM CCOC(=O)CCc1c(C=C2C(=O)Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 ZINC000058575866 562699639 /nfs/dbraw/zinc/69/96/39/562699639.db2.gz BBTDOQATPTVBOJ-PGMHBOJBSA-N -1 1 533.606 4.323 1 0 KIAFMM O=C(CCc1c(C=C2C(=O)Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2)N1CCCC1 ZINC000058576108 562699652 /nfs/dbraw/zinc/69/96/52/562699652.db2.gz JVXJMEFHHQBIIG-NKFKGCMQSA-N -1 1 558.660 4.382 1 0 KIAFMM COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000064454382 562705722 /nfs/dbraw/zinc/70/57/22/562705722.db2.gz QYNLOOMMZLFTMW-QFIPXVFZSA-N -1 1 546.730 4.471 1 0 KIAFMM COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000064454386 562705755 /nfs/dbraw/zinc/70/57/55/562705755.db2.gz QYNLOOMMZLFTMW-JOCHJYFZSA-N -1 1 546.730 4.471 1 0 KIAFMM Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCC(=O)[O-])cc2n1-c1ccccc1 ZINC000064528318 562707325 /nfs/dbraw/zinc/70/73/25/562707325.db2.gz INFCUHACNXFUGN-UHFFFAOYSA-N -1 1 503.530 4.379 1 0 KIAFMM CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000064564394 562708555 /nfs/dbraw/zinc/70/85/55/562708555.db2.gz SOGRYZBVVDFFSY-VWLOTQADSA-N -1 1 610.560 4.279 1 0 KIAFMM CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)Nc4nn[n-]n4)cc3)n2)cc1 ZINC000066251171 562714456 /nfs/dbraw/zinc/71/44/56/562714456.db2.gz SSWZVBDKPXOVLR-UHFFFAOYSA-N -1 1 583.552 4.333 1 0 KIAFMM CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)Nc4nnn[n-]4)cc3)n2)cc1 ZINC000066251171 562714455 /nfs/dbraw/zinc/71/44/55/562714455.db2.gz SSWZVBDKPXOVLR-UHFFFAOYSA-N -1 1 583.552 4.333 1 0 KIAFMM CC(=O)OC[C@H]1O[C@H](OCCCCCOc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)C=C[C@@H]1OC(C)=O ZINC000066259816 562715371 /nfs/dbraw/zinc/71/53/71/562715371.db2.gz BCCXZJUNQBVDIH-ITHJLQSDSA-N -1 1 568.575 4.213 1 0 KIAFMM COc1cc([O-])c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071319166 562718755 /nfs/dbraw/zinc/71/87/55/562718755.db2.gz FEQCEQWFNFXTRM-LBPRGKRZSA-N -1 1 516.439 4.087 1 0 KIAFMM CCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072105073 562720646 /nfs/dbraw/zinc/72/06/46/562720646.db2.gz ANXCVWTTXMWENG-VSGBNLITSA-N -1 1 563.695 4.190 1 0 KIAFMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=O)[N-]C3=O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000072107182 562721167 /nfs/dbraw/zinc/72/11/67/562721167.db2.gz ADTVDTSQOPGQKB-XKZIYDEJSA-N -1 1 545.616 4.163 1 0 KIAFMM O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2OCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S1 ZINC000072110117 562721711 /nfs/dbraw/zinc/72/17/11/562721711.db2.gz WACWVJQHDRIUFU-MYYYXRDXSA-N -1 1 695.591 4.141 1 0 KIAFMM CCCCN1C(=O)[C@@H]([C@H](O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072120553 562724111 /nfs/dbraw/zinc/72/41/11/562724111.db2.gz XCAFCMCXWAWQIY-VSGBNLITSA-N -1 1 563.695 4.190 1 0 KIAFMM CC(=O)N[C@@H](CCO[C@H](C)C/C=C/CC[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c(CC[C@H]([NH3+])C(=O)[O-])c(=O)o1)C(=O)[O-] ZINC000072120589 562724106 /nfs/dbraw/zinc/72/41/06/562724106.db2.gz NHHXOQXQYBQILS-RBVSEJCNSA-N -1 1 668.784 4.346 1 0 KIAFMM Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCOCC2)n1 ZINC000072131698 562726821 /nfs/dbraw/zinc/72/68/21/562726821.db2.gz WDKAWPABSJSYCA-UHFFFAOYSA-N -1 1 644.601 4.307 1 0 KIAFMM CSCC[C@H](NC(=O)c1ccc(NC(=O)CCC2=NC(=S)NC2)cc1-c1ccccc1C)C(=O)[O-] ZINC000072142762 562729622 /nfs/dbraw/zinc/72/96/22/562729622.db2.gz WCWVBACRWDWABI-NRFANRHFSA-N -1 1 512.657 4.181 1 0 KIAFMM CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)[O-])N(C(=O)[C@@H](N)Cc3ccc(O)cc3)[C@H]1Nc1ccccc12 ZINC000072173343 562730916 /nfs/dbraw/zinc/73/09/16/562730916.db2.gz QTSMAAXEWQQRAO-SXPPXZTNSA-N -1 1 574.722 4.225 1 0 KIAFMM CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)NCC(=O)[O-])N(C(=O)[C@H](N)Cc3ccccc3)[C@H]1Nc1ccccc12 ZINC000072174367 562731126 /nfs/dbraw/zinc/73/11/26/562731126.db2.gz DUJGTKCHTPVOTG-MAEWRSFLSA-N -1 1 544.696 4.131 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1cccc(C=C4SC(=O)[N-]C4=O)c1)OCO3)OCO2 ZINC000073163632 562734247 /nfs/dbraw/zinc/73/42/47/562734247.db2.gz YAFVJMDHZOACJB-UFWORHAWSA-N -1 1 607.549 4.158 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1ccccc1C=C1SC(=O)[N-]C1=O)OCO3)OCO2 ZINC000073195825 562734947 /nfs/dbraw/zinc/73/49/47/562734947.db2.gz VSQHXISNAYUBGC-UFWORHAWSA-N -1 1 607.549 4.158 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1ccc(C=C4SC(=O)[N-]C4=O)cc1)OCO3)OCO2 ZINC000073196166 562735051 /nfs/dbraw/zinc/73/50/51/562735051.db2.gz OLRPTQAASVDOHH-UWVJOHFNSA-N -1 1 607.549 4.158 1 0 KIAFMM CC(C)(C)c1cc(C(=O)N2CCC(=O)N(Cc3nn[n-]n3)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1 ZINC000073199895 562736053 /nfs/dbraw/zinc/73/60/53/562736053.db2.gz QHLOUMZUMZRBEN-UHFFFAOYSA-N -1 1 565.487 4.384 1 0 KIAFMM CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H](O)CO ZINC000073240342 562736845 /nfs/dbraw/zinc/73/68/45/562736845.db2.gz RQEYOFDYHCIWTI-OLKYXYMISA-N -1 1 524.632 4.495 1 0 KIAFMM CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@@H](O)CO ZINC000073240344 562736858 /nfs/dbraw/zinc/73/68/58/562736858.db2.gz RQEYOFDYHCIWTI-UARRHKHWSA-N -1 1 524.632 4.495 1 0 KIAFMM CC(=O)NCCNC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000073313656 562737944 /nfs/dbraw/zinc/73/79/44/562737944.db2.gz SWOMZUIZQLHYAQ-RIPWHWJBSA-N -1 1 623.728 4.036 1 0 KIAFMM CC(=O)NCCNC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000073313663 562737940 /nfs/dbraw/zinc/73/79/40/562737940.db2.gz SWOMZUIZQLHYAQ-FZEJPDGSSA-N -1 1 623.728 4.036 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1ccc(C=C4SC(=O)[N-]C4=O)cc1OC)OCO3)OCO2 ZINC000082137968 562739063 /nfs/dbraw/zinc/73/90/63/562739063.db2.gz LCHIIECPAXHYNX-ZBKNUEDVSA-N -1 1 637.575 4.167 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1c(OC)cc(C=C4SC(=O)[N-]C4=O)cc1OC)OCO3)OCO2 ZINC000082138081 562739202 /nfs/dbraw/zinc/73/92/02/562739202.db2.gz QLMBKBVEEVDQRV-ZBKNUEDVSA-N -1 1 667.601 4.175 1 0 KIAFMM COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)Oc1cccc(C=C4SC(=O)[N-]C4=O)c1OC)OCO3)OCO2 ZINC000082139775 562739217 /nfs/dbraw/zinc/73/92/17/562739217.db2.gz YKOSGRKAOUPSPX-UFWORHAWSA-N -1 1 637.575 4.167 1 0 KIAFMM CC(=O)Oc1c(I)c(=O)c2c([O-])cc(-c3ccccc3)oc-2c1I ZINC000084587681 562743552 /nfs/dbraw/zinc/74/35/52/562743552.db2.gz HRFNZPJECXVSNL-UHFFFAOYSA-N -1 1 548.070 4.300 1 0 KIAFMM CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635059 562746055 /nfs/dbraw/zinc/74/60/55/562746055.db2.gz YQULWNMZEPTDEC-OQTNOIJDSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635061 562746050 /nfs/dbraw/zinc/74/60/50/562746050.db2.gz YQULWNMZEPTDEC-ZYBFJVSGSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635063 562746058 /nfs/dbraw/zinc/74/60/58/562746058.db2.gz YQULWNMZEPTDEC-SNGWBSHDSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635065 562746052 /nfs/dbraw/zinc/74/60/52/562746052.db2.gz YQULWNMZEPTDEC-MBPJRJDISA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635066 562746015 /nfs/dbraw/zinc/74/60/15/562746015.db2.gz YQULWNMZEPTDEC-URDSBJPQSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635068 562746018 /nfs/dbraw/zinc/74/60/18/562746018.db2.gz YQULWNMZEPTDEC-XSEMTVHZSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635070 562746030 /nfs/dbraw/zinc/74/60/30/562746030.db2.gz YQULWNMZEPTDEC-XISCUNJOSA-N -1 1 612.716 4.128 1 0 KIAFMM CC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635071 562746038 /nfs/dbraw/zinc/74/60/38/562746038.db2.gz YQULWNMZEPTDEC-XIUVKZSCSA-N -1 1 612.716 4.128 1 0 KIAFMM COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)[O-])c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084669354 562747957 /nfs/dbraw/zinc/74/79/57/562747957.db2.gz FQMDPZWWVSRDFK-UHFFFAOYSA-N -1 1 568.590 4.155 1 0 KIAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)nc1)C(=O)N2c1cnccn1 ZINC000084704794 562749823 /nfs/dbraw/zinc/74/98/23/562749823.db2.gz SSVPMKGPRCBPJY-UHFFFAOYSA-N -1 1 563.618 4.257 1 0 KIAFMM COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)[O-])cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084706505 562749991 /nfs/dbraw/zinc/74/99/91/562749991.db2.gz BQVRVXOKDOEPNL-UHFFFAOYSA-N -1 1 593.644 4.265 1 0 KIAFMM CCC1(CC)OC[C@H]([C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000084710660 562750504 /nfs/dbraw/zinc/75/05/04/562750504.db2.gz PIPNMGRIVITFEC-LEWJYISDSA-N -1 1 533.521 4.299 1 0 KIAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)nc1)C(=O)N2c1ccncn1 ZINC000084726606 562751312 /nfs/dbraw/zinc/75/13/12/562751312.db2.gz YODHJWDWGCFTKW-UHFFFAOYSA-N -1 1 563.618 4.257 1 0 KIAFMM COc1cc(C=CC(=O)NCCc2ccc(O)cc2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@H]2C(=O)NCC(=O)c1ccc([O-])cc1 ZINC000085541166 565139248 /nfs/dbraw/zinc/13/92/48/565139248.db2.gz XVJJOSGFWYDEBL-HLCHFAOESA-N -1 1 638.673 4.409 1 0 biogenic,in-vitro KIAFMM C[C@@]1(CC2=Cc3ccccc3CC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593523 560065000 /nfs/dbraw/zinc/06/50/00/560065000.db2.gz NLHPGYMODDSFBA-BAAXXLTASA-N -1 1 528.557 4.466 1 0 biogenic,in-vitro KIAFMM C[C@@]1(CC2=Cc3ccccc3CC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593523 560064999 /nfs/dbraw/zinc/06/49/99/560064999.db2.gz NLHPGYMODDSFBA-BAAXXLTASA-N -1 1 528.557 4.466 1 0 biogenic,in-vitro KIAFMM C[C@@]1(Cc2ccc3ccccc3c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593528 560065157 /nfs/dbraw/zinc/06/51/57/560065157.db2.gz DKPPZVLTLLDDGF-BAAXXLTASA-N -1 1 526.541 4.442 1 0 biogenic,in-vitro KIAFMM C[C@@]1(Cc2ccc3ccccc3c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593528 560065155 /nfs/dbraw/zinc/06/51/55/560065155.db2.gz DKPPZVLTLLDDGF-BAAXXLTASA-N -1 1 526.541 4.442 1 0 biogenic,in-vitro KIAFMM C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593537 560065165 /nfs/dbraw/zinc/06/51/65/560065165.db2.gz ZYYYQTQWQOYGOD-WWWNCZLPSA-N -1 1 502.519 4.150 1 0 biogenic,in-vitro KIAFMM C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593537 560065162 /nfs/dbraw/zinc/06/51/62/560065162.db2.gz ZYYYQTQWQOYGOD-WWWNCZLPSA-N -1 1 502.519 4.150 1 0 biogenic,in-vitro KIAFMM COCCc1cc(CC[C@]2(C)Oc3cc4oc([C@H](O)Cc5ccccc5)cc([O-])c-4c(=O)c3C[C@H]2O)ccc1N ZINC000085593542 560065205 /nfs/dbraw/zinc/06/52/05/560065205.db2.gz VGJYRWWKGJPOQL-UIMUBZIISA-N -1 1 545.632 4.233 1 0 biogenic,in-vitro KIAFMM O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1coc(-c2ccccc2)n1 ZINC000095538381 562754720 /nfs/dbraw/zinc/75/47/20/562754720.db2.gz FEZUJRMBAHUDQP-ZPGRZCPFSA-N -1 1 762.827 4.371 1 0 KIAFMM COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000095538452 562754779 /nfs/dbraw/zinc/75/47/79/562754779.db2.gz HXCIDANYYUBZDI-HKBQPEDESA-N -1 1 782.835 4.079 1 0 KIAFMM Cc1cccc2[nH]c(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)C=Cc4cccnc4)C(=O)N[C@H](CCCC(=O)[O-])C(=O)NC4(C(N)=O)CCCCC4)cc3)nc21 ZINC000095543401 562757248 /nfs/dbraw/zinc/75/72/48/562757248.db2.gz CKSROGWQUVNSCH-RQADIEOTSA-N -1 1 807.953 4.081 1 0 KIAFMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1coc(-c2ccccc2)n1 ZINC000095543402 562757228 /nfs/dbraw/zinc/75/72/28/562757228.db2.gz SZIZPKHQRQEYCR-ZPGRZCPFSA-N -1 1 762.827 4.371 1 0 KIAFMM COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCCNc1cc(C)ccn1 ZINC000095548910 562759602 /nfs/dbraw/zinc/75/96/02/562759602.db2.gz OMISPTOHCAHRQR-PMERELPUSA-N -1 1 770.824 4.289 1 0 KIAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(Br)nn(S(=O)(=O)c4ccc(C)cc4)c3c2)cc1 ZINC000095558679 562762516 /nfs/dbraw/zinc/76/25/16/562762516.db2.gz PHMZOLINGWOHGA-UHFFFAOYSA-N -1 1 520.430 4.453 1 0 KIAFMM CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000095564163 562764184 /nfs/dbraw/zinc/76/41/84/562764184.db2.gz WVNSYHVZQAASSJ-BTSKBWHGSA-N -1 1 745.921 4.360 1 0 KIAFMM CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000095564164 562764209 /nfs/dbraw/zinc/76/42/09/562764209.db2.gz WVNSYHVZQAASSJ-GTKRZRNESA-N -1 1 745.921 4.360 1 0 KIAFMM CN1C(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 ZINC000095568387 562766568 /nfs/dbraw/zinc/76/65/68/562766568.db2.gz CYORYYIWGKGSGZ-JPZGVGIDSA-N -1 1 610.132 4.496 1 0 KIAFMM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)[C@H](C)CN([C@@H](C)CO)C2=O ZINC000095570098 562767901 /nfs/dbraw/zinc/76/79/01/562767901.db2.gz QNADHDBIOKVLBG-ITOWZWGRSA-N -1 1 690.823 4.279 1 0 KIAFMM CN1C(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 ZINC000095570235 562768012 /nfs/dbraw/zinc/76/80/12/562768012.db2.gz CYORYYIWGKGSGZ-HWUUJZMBSA-N -1 1 610.132 4.496 1 0 KIAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095570593 562768326 /nfs/dbraw/zinc/76/83/26/562768326.db2.gz ATKVLZXPDKXMDU-BATDWUPUSA-N -1 1 656.610 4.335 1 0 KIAFMM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)[C@H](C)CN([C@H](C)CO)C2=O ZINC000095570638 562768396 /nfs/dbraw/zinc/76/83/96/562768396.db2.gz QNADHDBIOKVLBG-KFCPHXPSSA-N -1 1 690.823 4.279 1 0 KIAFMM Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)[O-])c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1 ZINC000095576124 562770538 /nfs/dbraw/zinc/77/05/38/562770538.db2.gz XXEIBHWGDHUTSL-FNZWTVRRSA-N -1 1 539.636 4.150 1 0 KIAFMM Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O ZINC000095578625 562771313 /nfs/dbraw/zinc/77/13/13/562771313.db2.gz SLYIQORXPGMWOF-SFHVURJKSA-N -1 1 503.477 4.191 1 0 in-vitro KIAFMM COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N-]S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC ZINC000095580123 562771766 /nfs/dbraw/zinc/77/17/66/562771766.db2.gz SEKXMPPRABLNTQ-QHCPKHFHSA-N -1 1 539.610 4.219 1 0 KIAFMM COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N-]S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC ZINC000095580124 562771764 /nfs/dbraw/zinc/77/17/64/562771764.db2.gz SEKXMPPRABLNTQ-HSZRJFAPSA-N -1 1 539.610 4.219 1 0 KIAFMM COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC2COC2)c1 ZINC000095580834 562772005 /nfs/dbraw/zinc/77/20/05/562772005.db2.gz PJXQVBYWJSJHRY-UHFFFAOYSA-N -1 1 519.048 4.097 1 0 KIAFMM NC(=O)c1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1 ZINC000095584073 562773106 /nfs/dbraw/zinc/77/31/06/562773106.db2.gz VLZISEKSOZZEEZ-UHFFFAOYSA-N -1 1 509.491 4.244 1 0 KIAFMM Cn1[n-]c(=O)c(=O)nc1SCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 ZINC000095584196 562773153 /nfs/dbraw/zinc/77/31/53/562773153.db2.gz FNGYKEPRECCEOC-UHFFFAOYSA-N -1 1 589.490 4.433 1 0 KIAFMM CC(C)c1nc(-c2cccc([N-]S(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NCC(N)=O)n2)s1 ZINC000095591107 562775494 /nfs/dbraw/zinc/77/54/94/562775494.db2.gz QTLPACLCCZRCHV-UHFFFAOYSA-N -1 1 526.619 4.228 1 0 KIAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600868 562779278 /nfs/dbraw/zinc/77/92/78/562779278.db2.gz ATKVLZXPDKXMDU-KFDHSVMUSA-N -1 1 656.610 4.335 1 0 KIAFMM COc1cc(-c2cc([O-])c3c(=O)cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccccc5)[C@@H](O)[C@H](OC(=O)C=Cc5ccc(O)cc5)[C@H]4O)cc-3o2)ccc1O ZINC000095607420 562782816 /nfs/dbraw/zinc/78/28/16/562782816.db2.gz RZLBGVNPBMPJNW-KXNNMBPQSA-N -1 1 738.698 4.293 1 0 KIAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000095612397 562785492 /nfs/dbraw/zinc/78/54/92/562785492.db2.gz FBNUABHYHZWIRY-GTKRZRNESA-N -1 1 777.919 4.226 1 0 KIAFMM CC(C)CO[C@@H]1CC[C@H]([N@@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](COC(=O)CCC2c3ccccc3-c3ccccc32)O1 ZINC000095612645 562785721 /nfs/dbraw/zinc/78/57/21/562785721.db2.gz HBEXWOJSANWCOZ-MWLDIWNGSA-N -1 1 757.881 4.372 1 0 KIAFMM CC(C)CO[C@@H]1CC[C@H]([N@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](COC(=O)CCC2c3ccccc3-c3ccccc32)O1 ZINC000095612645 562785720 /nfs/dbraw/zinc/78/57/20/562785720.db2.gz HBEXWOJSANWCOZ-MWLDIWNGSA-N -1 1 757.881 4.372 1 0 KIAFMM Cc1cccc2[nH]c(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)C=Cc4cccnc4)C(=O)N[C@H](CCCC(=O)[O-])C(=O)NC4(C(N)=O)CCCCC4)cc3)nc21 ZINC000095613045 562786031 /nfs/dbraw/zinc/78/60/31/562786031.db2.gz WSHPDQBRNHRLBI-KXIAJFSESA-N -1 1 793.926 4.152 1 0 KIAFMM Cc1ccc2[nH]c(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)C=Cc4cccnc4)C(=O)N[C@H](CCCC(=O)[O-])C(=O)NC4(C(N)=O)CCCCC4)cc3)nc2c1 ZINC000095615252 562787215 /nfs/dbraw/zinc/78/72/15/562787215.db2.gz BEYSUVLDGBAATA-QTLFVIRPSA-N -1 1 793.926 4.152 1 0 KIAFMM CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCC[P@](=O)([O-])O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270850 562793409 /nfs/dbraw/zinc/79/34/09/562793409.db2.gz AWVLZQFXOAXSIR-JWQCQUIFSA-N -1 1 525.604 4.447 1 0 KIAFMM CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCC[P@](=O)([O-])O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270861 562793439 /nfs/dbraw/zinc/79/34/39/562793439.db2.gz WOCILHOYEVWEQE-DNQXCXABSA-N -1 1 511.577 4.057 1 0 KIAFMM O=C(N[C@@H](COP(=O)([O-])[O-])C[N@H+]1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21 ZINC000096273552 562794580 /nfs/dbraw/zinc/79/45/80/562794580.db2.gz NWLYVIUSPJRFAH-IPBJYNAHSA-N -1 1 632.654 4.308 1 0 KIAFMM O=C(N[C@@H](COP(=O)([O-])[O-])C[N@@H+]1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21 ZINC000096273552 562794579 /nfs/dbraw/zinc/79/45/79/562794579.db2.gz NWLYVIUSPJRFAH-IPBJYNAHSA-N -1 1 632.654 4.308 1 0 KIAFMM O=c1nc([O-])c2c([nH]1)-c1cc3c(cc1N[C@H]2c1ccccc1Cl)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccccc1Cl)N3 ZINC000096906881 562798886 /nfs/dbraw/zinc/79/88/86/562798886.db2.gz YESMGSQCDIGYEL-SZPZYZBQSA-N -1 1 573.396 4.110 1 0 KIAFMM O=c1nc([O-])c2c([nH]1)-c1cc3c(cc1N[C@@H]2c1ccccc1Cl)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccccc1Cl)N3 ZINC000096906881 562798885 /nfs/dbraw/zinc/79/88/85/562798885.db2.gz YESMGSQCDIGYEL-SZPZYZBQSA-N -1 1 573.396 4.110 1 0 KIAFMM O=c1[nH]c(=O)c2c([nH]1)-c1cc3c(cc1N[C@@H]2c1ccccc1Cl)-c1[nH]c([O-])nc(=O)c1[C@H](c1ccccc1Cl)N3 ZINC000096906881 562798884 /nfs/dbraw/zinc/79/88/84/562798884.db2.gz YESMGSQCDIGYEL-SZPZYZBQSA-N -1 1 573.396 4.110 1 0 KIAFMM COc1cc([O-])c2c(ccn(-c3cccc(C(=O)N4CCCCC4)c3)c2=O)c1NC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 ZINC000096938030 562804444 /nfs/dbraw/zinc/80/44/44/562804444.db2.gz WNKGCUHEPVWLNE-UHFFFAOYSA-N -1 1 638.725 4.363 1 0 KIAFMM CCC(C)(C)CCn1nc(-c2cccs2)c([O-])c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000100424889 562806989 /nfs/dbraw/zinc/80/69/89/562806989.db2.gz DPZQNJCPTZHGSQ-UHFFFAOYSA-N -1 1 564.711 4.073 1 0 KIAFMM CC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000101294374 562810242 /nfs/dbraw/zinc/81/02/42/562810242.db2.gz LRWXMBVWGHQXJC-JOCHJYFZSA-N -1 1 570.064 4.160 1 0 KIAFMM CCC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1 ZINC000101294469 562810260 /nfs/dbraw/zinc/81/02/60/562810260.db2.gz FIWSMJXHIVIUAK-XMMPIXPASA-N -1 1 563.673 4.206 1 0 in-vitro KIAFMM O=c1c([O-])c(Nc2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c1=O ZINC000101633016 562811421 /nfs/dbraw/zinc/81/14/21/562811421.db2.gz WVUHRENLQAESGE-UHFFFAOYSA-N -1 1 527.382 4.148 1 0 KIAFMM O=C(OCCc1cccc(F)c1)[C@H]1CC[C@@H](n2c([O-])cc(=O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678129 562811698 /nfs/dbraw/zinc/81/16/98/562811698.db2.gz MXDYXHKBYFGBDF-SIKLNZKXSA-N -1 1 500.954 4.157 1 0 KIAFMM CC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000103238931 562819197 /nfs/dbraw/zinc/81/91/97/562819197.db2.gz BUHFNAUZQXQNCH-AWEZNQCLSA-N -1 1 502.502 4.350 1 0 KIAFMM Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c([N-]S(=O)(=O)c4ccc(C)cc4)c3)nn12 ZINC000103248884 562820136 /nfs/dbraw/zinc/82/01/36/562820136.db2.gz OEVSPODZOVERHK-UHFFFAOYSA-N -1 1 514.611 4.199 1 0 KIAFMM COc1ccc(S(=O)(=O)[N-]c2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1OC ZINC000103253403 562820515 /nfs/dbraw/zinc/82/05/15/562820515.db2.gz WGISBTPBQJUQGK-UHFFFAOYSA-N -1 1 544.637 4.499 1 0 KIAFMM CS(=O)(=O)[N-]c1ccc(NC(=O)Cn2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1 ZINC000103253815 562820608 /nfs/dbraw/zinc/82/06/08/562820608.db2.gz CIYZWXJGVZFIBF-UHFFFAOYSA-N -1 1 527.990 4.313 1 0 KIAFMM CS(=O)(=O)[N-]c1ccc(NC(=O)Cn2cc(COc3ccccc3Cl)nn2)cc1Oc1ccccc1 ZINC000103253821 562820632 /nfs/dbraw/zinc/82/06/32/562820632.db2.gz ZPBAHFWYJSYLIL-UHFFFAOYSA-N -1 1 527.990 4.313 1 0 KIAFMM COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C)c(=O)c3c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000103264417 562821937 /nfs/dbraw/zinc/82/19/37/562821937.db2.gz HSNVRQXJCBRZAG-UHFFFAOYSA-N -1 1 549.559 4.426 1 0 KIAFMM COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000103264452 562821935 /nfs/dbraw/zinc/82/19/35/562821935.db2.gz PUIIYUKWWSWMRY-UHFFFAOYSA-N -1 1 535.532 4.118 1 0 KIAFMM CC[C@H]1CN(c2ncc(-c3nc(=O)o[n-]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000103266155 562822228 /nfs/dbraw/zinc/82/22/28/562822228.db2.gz OCYROWFWTXOUBU-IBGZPJMESA-N -1 1 535.451 4.436 1 0 KIAFMM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O ZINC000103294178 562824363 /nfs/dbraw/zinc/82/43/63/562824363.db2.gz FHPNNVFMQCHBES-UHFFFAOYSA-N -1 1 623.729 4.230 1 0 KIAFMM COc1cc([C@@H](C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1[N-]S(C)(=O)=O ZINC000113486659 562826557 /nfs/dbraw/zinc/82/65/57/562826557.db2.gz BJOHMPNMJMXUFX-CYBMUJFWSA-N -1 1 530.956 4.345 1 0 KIAFMM COc1cc([C@H](C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1[N-]S(C)(=O)=O ZINC000113486663 562826574 /nfs/dbraw/zinc/82/65/74/562826574.db2.gz BJOHMPNMJMXUFX-ZDUSSCGKSA-N -1 1 530.956 4.345 1 0 KIAFMM Cn1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)n1 ZINC000114361924 562828172 /nfs/dbraw/zinc/82/81/72/562828172.db2.gz XYNOUFSWLOPVQX-UHFFFAOYSA-N -1 1 500.477 4.194 1 0 KIAFMM C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[n-]n1)C(=O)OC(C)(C)C ZINC000117047366 562829656 /nfs/dbraw/zinc/82/96/56/562829656.db2.gz JBZSEEYKQRWFMS-DJJJIMSYSA-N -1 1 505.406 4.043 1 0 KIAFMM C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[n-]1)C(=O)OC(C)(C)C ZINC000117047366 562829655 /nfs/dbraw/zinc/82/96/55/562829655.db2.gz JBZSEEYKQRWFMS-DJJJIMSYSA-N -1 1 505.406 4.043 1 0 KIAFMM COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000138492124 562831910 /nfs/dbraw/zinc/83/19/10/562831910.db2.gz VAIACFIEFAXIRD-UHFFFAOYSA-N -1 1 536.633 4.069 1 0 KIAFMM Cn1cc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)n1 ZINC000144531879 562836364 /nfs/dbraw/zinc/83/63/64/562836364.db2.gz BOHNIEGFMDHLHR-UHFFFAOYSA-N -1 1 500.477 4.194 1 0 KIAFMM O=c1[n-]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000144836341 562836657 /nfs/dbraw/zinc/83/66/57/562836657.db2.gz JUUHVEMSVLDARF-UHFFFAOYSA-N -1 1 511.922 4.374 1 0 KIAFMM CN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2[n-]cc(F)s2)C3)CC1 ZINC000147614544 562839492 /nfs/dbraw/zinc/83/94/92/562839492.db2.gz JMHSSFSYBUYYML-UHFFFAOYSA-N -1 1 555.623 4.435 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N(C)CC[NH+](C)C)nc32)c1 ZINC000148190685 562840480 /nfs/dbraw/zinc/84/04/80/562840480.db2.gz APRLZYSRWACYES-UHFFFAOYSA-N -1 1 635.795 4.400 1 0 KIAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCOCC4)nc32)c1 ZINC000148244204 562840686 /nfs/dbraw/zinc/84/06/86/562840686.db2.gz AUSFHMBPANTVHE-UHFFFAOYSA-N -1 1 620.736 4.238 1 0 KIAFMM NC(=O)c1c(F)ccc(O[C@H](COC(=O)Nc2nn[n-]n2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000150593702 562846461 /nfs/dbraw/zinc/84/64/61/562846461.db2.gz SJMCBRISIHBKKT-GFCCVEGCSA-N -1 1 618.273 4.382 1 0 KIAFMM NC(=O)c1c(F)ccc(O[C@@H](COC(=O)Nc2nn[n-]n2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F ZINC000150593708 562846448 /nfs/dbraw/zinc/84/64/48/562846448.db2.gz SJMCBRISIHBKKT-LBPRGKRZSA-N -1 1 618.273 4.382 1 0 KIAFMM [NH3+][C@@H](Cc1cc(I)c(Oc2cc(F)c([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000164290599 562849582 /nfs/dbraw/zinc/84/95/82/562849582.db2.gz GNVJBWYOPVLUDH-LBPRGKRZSA-N -1 1 668.966 4.092 1 0 KIAFMM COc1ccc(Cl)cc1-c1nn(CC([O-])(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cnn2cccnc12 ZINC000169266708 562851717 /nfs/dbraw/zinc/85/17/17/562851717.db2.gz BAJWFUQPOIPLDS-UHFFFAOYSA-N -1 1 548.831 4.363 1 0 KIAFMM CSc1ccc(C(F)(F)F)cc1C(=O)NCCC1CCN(S(=O)(=O)[N-]C(=O)NC2CCCCC2)CC1 ZINC000169340758 562860647 /nfs/dbraw/zinc/86/06/47/562860647.db2.gz MVMDWZOYIFFSKU-UHFFFAOYSA-N -1 1 550.669 4.136 1 0 KIAFMM [NH3+][C@H](Cc1cc(I)c(Oc2cc(F)c([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000169342227 562860966 /nfs/dbraw/zinc/86/09/66/562860966.db2.gz GNVJBWYOPVLUDH-GFCCVEGCSA-N -1 1 668.966 4.092 1 0 KIAFMM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc([N-]S(=O)(=O)CC(F)(F)F)c2F)n1 ZINC000169694683 562865534 /nfs/dbraw/zinc/86/55/34/562865534.db2.gz BKHYNLDHZQREDU-ZDUSSCGKSA-N -1 1 585.584 4.319 1 0 KIAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C4=NCCS4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000169694874 562865696 /nfs/dbraw/zinc/86/56/96/562865696.db2.gz DMZDHFRORPFZGT-DNQXCXABSA-N -1 1 500.576 4.353 1 0 KIAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C4=NCCS4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000169694875 562865671 /nfs/dbraw/zinc/86/56/71/562865671.db2.gz DMZDHFRORPFZGT-BJKOFHAPSA-N -1 1 500.576 4.353 1 0 KIAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C4=NCCS4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000169694876 562865699 /nfs/dbraw/zinc/86/56/99/562865699.db2.gz DMZDHFRORPFZGT-RPWUZVMVSA-N -1 1 500.576 4.353 1 0 KIAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C4=NCCS4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000169694877 562865690 /nfs/dbraw/zinc/86/56/90/562865690.db2.gz DMZDHFRORPFZGT-ZEQRLZLVSA-N -1 1 500.576 4.353 1 0 KIAFMM CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCc1nn[n-]n1 ZINC000169695419 562865842 /nfs/dbraw/zinc/86/58/42/562865842.db2.gz HMOKYPSJOISPSI-DHIUTWEWSA-N -1 1 501.568 4.006 1 0 KIAFMM CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCc1nn[n-]n1 ZINC000169695420 562865801 /nfs/dbraw/zinc/86/58/01/562865801.db2.gz HMOKYPSJOISPSI-XZOQPEGZSA-N -1 1 501.568 4.006 1 0 KIAFMM CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCc1nn[n-]n1 ZINC000169695421 562865846 /nfs/dbraw/zinc/86/58/46/562865846.db2.gz HMOKYPSJOISPSI-PKTZIBPZSA-N -1 1 501.568 4.006 1 0 KIAFMM CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCc1nn[n-]n1 ZINC000169695422 562865838 /nfs/dbraw/zinc/86/58/38/562865838.db2.gz HMOKYPSJOISPSI-GOTSBHOMSA-N -1 1 501.568 4.006 1 0 KIAFMM COCCOc1cc(F)ccc1[C@@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695950 562865862 /nfs/dbraw/zinc/86/58/62/562865862.db2.gz ZTWFKPMOCOUFNQ-DNQXCXABSA-N -1 1 509.534 4.098 1 0 KIAFMM COCCOc1cc(F)ccc1[C@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695951 562865870 /nfs/dbraw/zinc/86/58/70/562865870.db2.gz ZTWFKPMOCOUFNQ-RPWUZVMVSA-N -1 1 509.534 4.098 1 0 KIAFMM COCCOc1cc(F)ccc1[C@@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695952 562865882 /nfs/dbraw/zinc/86/58/82/562865882.db2.gz ZTWFKPMOCOUFNQ-BJKOFHAPSA-N -1 1 509.534 4.098 1 0 KIAFMM COCCOc1cc(F)ccc1[C@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169695953 562865888 /nfs/dbraw/zinc/86/58/88/562865888.db2.gz ZTWFKPMOCOUFNQ-ZEQRLZLVSA-N -1 1 509.534 4.098 1 0 KIAFMM COCCOc1ccccc1[C@@H]1C(S(=O)(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696643 562866208 /nfs/dbraw/zinc/86/62/08/562866208.db2.gz LHHCBPJQPMFWGL-ILBGXUMGSA-N -1 1 513.637 4.289 1 0 KIAFMM COCCOc1ccccc1[C@H]1C(S(=O)(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696644 562866204 /nfs/dbraw/zinc/86/62/04/562866204.db2.gz LHHCBPJQPMFWGL-UKILVPOCSA-N -1 1 513.637 4.289 1 0 KIAFMM COCCOc1ccccc1[C@@H]1C(S(=O)(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696645 562866200 /nfs/dbraw/zinc/86/62/00/562866200.db2.gz LHHCBPJQPMFWGL-NOZRDPDXSA-N -1 1 513.637 4.289 1 0 KIAFMM COCCOc1ccccc1[C@H]1C(S(=O)(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000169696646 562866202 /nfs/dbraw/zinc/86/62/02/562866202.db2.gz LHHCBPJQPMFWGL-ZCYQVOJMSA-N -1 1 513.637 4.289 1 0 KIAFMM O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(F)c([O-])c3F)s2)s1 ZINC000169698237 562867036 /nfs/dbraw/zinc/86/70/36/562867036.db2.gz CAWFQIXGIFXNOM-UHFFFAOYSA-N -1 1 544.609 4.301 1 0 KIAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C ZINC000169700293 562867678 /nfs/dbraw/zinc/86/76/78/562867678.db2.gz ILYOQZXIICERIJ-OAQYLSRUSA-N -1 1 505.598 4.204 1 0 KIAFMM CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000169703425 562868745 /nfs/dbraw/zinc/86/87/45/562868745.db2.gz GXPNFGXPRGEFOB-UHFFFAOYSA-N -1 1 577.647 4.432 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169710910 562870739 /nfs/dbraw/zinc/87/07/39/562870739.db2.gz DKTMWXXXKCITJR-UHFFFAOYSA-N -1 1 534.572 4.008 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711001 562870775 /nfs/dbraw/zinc/87/07/75/562870775.db2.gz BUMGGDKFVHMUFI-UHFFFAOYSA-N -1 1 520.545 4.084 1 0 KIAFMM CN(CCNC(=O)c1nc(-c2ccccc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-])S(C)(=O)=O ZINC000169711017 562870781 /nfs/dbraw/zinc/87/07/81/562870781.db2.gz NEVPYNWSHHCXIX-UHFFFAOYSA-N -1 1 582.682 4.106 1 0 KIAFMM O=C([O-])CCNC(=O)c1ncc2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1O ZINC000169711031 562870812 /nfs/dbraw/zinc/87/08/12/562870812.db2.gz NDCRLRHPKYGWSQ-UHFFFAOYSA-N -1 1 511.456 4.041 1 0 KIAFMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711035 562870789 /nfs/dbraw/zinc/87/07/89/562870789.db2.gz FFOVXRCLGLSJKN-RUZDIDTESA-N -1 1 519.557 4.243 1 0 KIAFMM O=C([O-])CCCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711045 562870769 /nfs/dbraw/zinc/87/07/69/562870769.db2.gz MUOQIBMVIMIQEO-UHFFFAOYSA-N -1 1 534.572 4.474 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1O ZINC000169711047 562870771 /nfs/dbraw/zinc/87/07/71/562870771.db2.gz QJKFLBYHPSOYEE-UHFFFAOYSA-N -1 1 506.518 4.025 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1O ZINC000169711049 562870814 /nfs/dbraw/zinc/87/08/14/562870814.db2.gz PXJVFZJBIYTKIA-UHFFFAOYSA-N -1 1 534.572 4.278 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711050 562870806 /nfs/dbraw/zinc/87/08/06/562870806.db2.gz UGEWJYCMSBTJKD-UHFFFAOYSA-N -1 1 520.545 4.084 1 0 KIAFMM COc1cncc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)c1 ZINC000169711054 562870767 /nfs/dbraw/zinc/87/07/67/562870767.db2.gz KJGZRJYYGQXWIP-UHFFFAOYSA-N -1 1 550.571 4.093 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cncc(F)c2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711060 562870773 /nfs/dbraw/zinc/87/07/73/562870773.db2.gz XDFPDQXOTKNTSA-UHFFFAOYSA-N -1 1 538.535 4.223 1 0 KIAFMM Cc1ncccc1-c1nc(C(=O)NCCC(=O)[O-])c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c21 ZINC000169711061 562870792 /nfs/dbraw/zinc/87/07/92/562870792.db2.gz KNRQAKCYUKDZQW-UHFFFAOYSA-N -1 1 534.572 4.392 1 0 KIAFMM Cc1ccc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711062 562870785 /nfs/dbraw/zinc/87/07/85/562870785.db2.gz XSJFXBSSDZDGIW-UHFFFAOYSA-N -1 1 534.572 4.392 1 0 KIAFMM COc1ccc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711065 562870808 /nfs/dbraw/zinc/87/08/08/562870808.db2.gz AFKCAVFZXSKQTC-UHFFFAOYSA-N -1 1 550.571 4.093 1 0 KIAFMM COc1ccc(-c2cc3c(O)c(C(=O)NCCC(=O)[O-])nc(-c4cccnc4)c3n(Cc3ccccc3)c2=O)cc1 ZINC000169711069 562870851 /nfs/dbraw/zinc/87/08/51/562870851.db2.gz CBTLZRNXVCTRBL-UHFFFAOYSA-N -1 1 550.571 4.093 1 0 KIAFMM O=C([O-])C1(NC(=O)c2nc(-c3cccnc3)c3c(cc(-c4ccccc4)c(=O)n3Cc3ccccc3)c2O)CC1 ZINC000169711074 562870832 /nfs/dbraw/zinc/87/08/32/562870832.db2.gz VJCYVBVJRPDFDN-UHFFFAOYSA-N -1 1 532.556 4.226 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2ccccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711077 562870845 /nfs/dbraw/zinc/87/08/45/562870845.db2.gz MOLDWBFQNKRBTK-UHFFFAOYSA-N -1 1 520.545 4.084 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1O ZINC000169711082 562870830 /nfs/dbraw/zinc/87/08/30/562870830.db2.gz XNZBTHSOFYMTKG-UHFFFAOYSA-N -1 1 506.518 4.025 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cncs2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711084 562870824 /nfs/dbraw/zinc/87/08/24/562870824.db2.gz FKFUAWKSZWTHKL-UHFFFAOYSA-N -1 1 526.574 4.145 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711085 562870863 /nfs/dbraw/zinc/87/08/63/562870863.db2.gz ADWXFKIMUCJBSM-UHFFFAOYSA-N -1 1 526.574 4.145 1 0 KIAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(CCc3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711086 562870822 /nfs/dbraw/zinc/87/08/22/562870822.db2.gz JNHWBABKXLUERG-UHFFFAOYSA-N -1 1 548.599 4.202 1 0 KIAFMM CCOc1ncc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(CC4CCCCC4)c32)cn1 ZINC000169711089 562870847 /nfs/dbraw/zinc/87/08/47/562870847.db2.gz JRNFIWGKWPYHNK-UHFFFAOYSA-N -1 1 571.634 4.410 1 0 KIAFMM CSc1ncc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711090 562870818 /nfs/dbraw/zinc/87/08/18/562870818.db2.gz IXYKALGVDZONHG-UHFFFAOYSA-N -1 1 567.627 4.201 1 0 KIAFMM O=C([O-])CCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711091 562870857 /nfs/dbraw/zinc/87/08/57/562870857.db2.gz PUTIMIJWPBWVLT-UHFFFAOYSA-N -1 1 511.456 4.041 1 0 KIAFMM O=C([O-])CCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1O ZINC000169711092 562870871 /nfs/dbraw/zinc/87/08/71/562870871.db2.gz VSKYLKKDQYXUIH-UHFFFAOYSA-N -1 1 511.456 4.041 1 0 KIAFMM O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711093 562870859 /nfs/dbraw/zinc/87/08/59/562870859.db2.gz WITCHMTTWYPSOT-UHFFFAOYSA-N -1 1 525.483 4.431 1 0 KIAFMM O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1O ZINC000169711094 562870853 /nfs/dbraw/zinc/87/08/53/562870853.db2.gz ITJZZJPJXHOBCY-UHFFFAOYSA-N -1 1 525.483 4.431 1 0 KIAFMM O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1O ZINC000169711096 562870869 /nfs/dbraw/zinc/87/08/69/562870869.db2.gz ZHZAJQPVZYRXRX-UHFFFAOYSA-N -1 1 525.483 4.431 1 0 KIAFMM Cc1cc(C(=O)N2CC(N(C)Cc3ccccc3)C2)ccc1[N-]S(=O)(=O)c1cccc2cccnc21 ZINC000200252455 562873281 /nfs/dbraw/zinc/87/32/81/562873281.db2.gz BUTROGRULWYYMV-UHFFFAOYSA-N -1 1 500.624 4.300 1 0 KIAFMM COc1ccccc1NC1CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)c(F)c2)C1 ZINC000200253626 562873275 /nfs/dbraw/zinc/87/32/75/562873275.db2.gz BTDPNLJQVDHATR-UHFFFAOYSA-N -1 1 506.559 4.120 1 0 KIAFMM COc1ccccc1OC1CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)c(F)c2)C1 ZINC000200262948 562873330 /nfs/dbraw/zinc/87/33/30/562873330.db2.gz RHTRDTOQPPEAIM-UHFFFAOYSA-N -1 1 507.543 4.087 1 0 KIAFMM O=C(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccc([O-])cc2oc1=O)OCc1ccccc1 ZINC000205774616 562875911 /nfs/dbraw/zinc/87/59/11/562875911.db2.gz LVTJBMIJDJGFJV-PXLJZGITSA-N -1 1 725.758 4.389 1 0 KIAFMM O=C([O-])C1(c2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)CC1 ZINC000221266197 562878930 /nfs/dbraw/zinc/87/89/30/562878930.db2.gz JCYOTOUMHYPTBA-UHFFFAOYSA-N -1 1 515.591 4.294 1 0 KIAFMM N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCCc1ccc(O)cc1 ZINC000223373538 562880128 /nfs/dbraw/zinc/88/01/28/562880128.db2.gz FAUNWXMMLVVCKI-JDXGNMNLSA-N -1 1 581.669 4.338 1 0 KIAFMM C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O ZINC000231374928 562881180 /nfs/dbraw/zinc/88/11/80/562881180.db2.gz SULHDXFOLGGHOR-QGZVFWFLSA-N -1 1 597.578 4.080 1 0 in-vitro KIAFMM COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)C(=O)[O-])C[C@H]2C)cc1 ZINC000299829660 562884935 /nfs/dbraw/zinc/88/49/35/562884935.db2.gz HVCRIVXMGFKCOE-UYXZNNOOSA-N -1 1 628.679 4.111 1 0 KIAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299839273 562888109 /nfs/dbraw/zinc/88/81/09/562888109.db2.gz SBQXYNDPRONOQV-HHJKRLRDSA-N -1 1 598.653 4.103 1 0 KIAFMM NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)c1 ZINC000299840736 562888627 /nfs/dbraw/zinc/88/86/27/562888627.db2.gz ZHGKZOCRHXKTOG-UHFFFAOYSA-N -1 1 510.572 4.351 1 0 KIAFMM CO[C@@H]1/C=C/C=C(/C)Cc2cc([O-])c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844089 562889129 /nfs/dbraw/zinc/88/91/29/562889129.db2.gz YQVKSZNVVCIETH-WXLGWPENSA-N -1 1 621.127 4.021 1 0 KIAFMM CO[C@@H]1/C=C/C=C(/C)Cc2cc([O-])c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@H]2C[C@@]1(O)NC(=O)O2 ZINC000299844090 562889124 /nfs/dbraw/zinc/88/91/24/562889124.db2.gz YQVKSZNVVCIETH-XHGXXQGNSA-N -1 1 621.127 4.021 1 0 KIAFMM O=C(N[C@H]1CC[C@H](C(=O)[O-])CC1)c1ncc(-c2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2)s1 ZINC000299846750 562889737 /nfs/dbraw/zinc/88/97/37/562889737.db2.gz QXVFEJHHZLWRTK-CZIWCDLHSA-N -1 1 521.567 4.262 1 0 KIAFMM O=C(CCCN1c2ccccc2N(Cc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1 ZINC000299860580 562892970 /nfs/dbraw/zinc/89/29/70/562892970.db2.gz GUNFSIFRYCYMTF-UHFFFAOYSA-N -1 1 565.536 4.473 1 0 KIAFMM C[C@@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O ZINC000299868954 562895232 /nfs/dbraw/zinc/89/52/32/562895232.db2.gz SULHDXFOLGGHOR-KRWDZBQOSA-N -1 1 597.578 4.080 1 0 KIAFMM CCOC(=O)C(Oc1cc([O-])c2c(=O)c(OC(C(=O)OCC)C(=O)OCC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C)C(=O)OCC ZINC000473088732 562897360 /nfs/dbraw/zinc/89/73/60/562897360.db2.gz JVCAJGKBYXTFSN-UHFFFAOYSA-N -1 1 684.691 4.430 1 0 KIAFMM CN(C)Cc1ccc(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(F)c([O-])c(Cl)c4)nc32)cc1 ZINC000473213530 562903970 /nfs/dbraw/zinc/90/39/70/562903970.db2.gz ZEYDOWYBOKJJSQ-UHFFFAOYSA-N -1 1 500.983 4.426 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653664893 562905955 /nfs/dbraw/zinc/90/59/55/562905955.db2.gz PIUXSBGKAMYRFN-MUUNZHRXSA-N -1 1 586.670 4.218 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653664894 562905931 /nfs/dbraw/zinc/90/59/31/562905931.db2.gz PIUXSBGKAMYRFN-NDEPHWFRSA-N -1 1 586.670 4.218 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCCC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653665221 562905988 /nfs/dbraw/zinc/90/59/88/562905988.db2.gz BSQGGNPQVHKELV-SFHVURJKSA-N -1 1 507.612 4.234 1 0 KIAFMM Cc1cc(S(=O)(=O)NCC2CC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653665222 562905980 /nfs/dbraw/zinc/90/59/80/562905980.db2.gz BTVCELJQYVYBMY-KRWDZBQOSA-N -1 1 507.612 4.138 1 0 KIAFMM Cc1cc(S(=O)(=O)NCc2ccncc2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653669544 562906129 /nfs/dbraw/zinc/90/61/29/562906129.db2.gz UMRLOUSNWOYFFM-IBGZPJMESA-N -1 1 544.633 4.323 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653670146 562906110 /nfs/dbraw/zinc/90/61/10/562906110.db2.gz KHWHZLYCFONFBB-UHFFFAOYSA-N -1 1 565.673 4.398 1 0 KIAFMM CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4[O-])cc3)c(C)c2)CC1 ZINC000653671237 562906135 /nfs/dbraw/zinc/90/61/35/562906135.db2.gz SVPDKOMJVPQMSN-UHFFFAOYSA-N -1 1 606.726 4.230 1 0 KIAFMM Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653675517 562906230 /nfs/dbraw/zinc/90/62/30/562906230.db2.gz QDUFKTLTZYIENB-IBGZPJMESA-N -1 1 544.633 4.323 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653677654 562906283 /nfs/dbraw/zinc/90/62/83/562906283.db2.gz BTUIGZUKKUYDCL-INIZCTEOSA-N -1 1 529.565 4.089 1 0 KIAFMM Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653677657 562906275 /nfs/dbraw/zinc/90/62/75/562906275.db2.gz DAYXEKSRINKFFG-IBGZPJMESA-N -1 1 544.633 4.323 1 0 KIAFMM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)c(F)cc2c1=O ZINC000653699353 562907230 /nfs/dbraw/zinc/90/72/30/562907230.db2.gz BSZHSASOGUPIRE-UHFFFAOYSA-N -1 1 540.393 4.135 1 0 KIAFMM CCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653703985 562907604 /nfs/dbraw/zinc/90/76/04/562907604.db2.gz YZNWCDWAMZRXNL-HOFKKMOUSA-N -1 1 522.506 4.248 1 0 KIAFMM CCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653703986 562907575 /nfs/dbraw/zinc/90/75/75/562907575.db2.gz YZNWCDWAMZRXNL-KCWPFWIISA-N -1 1 522.506 4.248 1 0 KIAFMM CCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653703987 562907634 /nfs/dbraw/zinc/90/76/34/562907634.db2.gz YZNWCDWAMZRXNL-WNCULLNHSA-N -1 1 522.506 4.248 1 0 KIAFMM CCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653703988 562907597 /nfs/dbraw/zinc/90/75/97/562907597.db2.gz YZNWCDWAMZRXNL-YIXXDRMTSA-N -1 1 522.506 4.248 1 0 KIAFMM CNS(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3[O-])cc2)c(C)c1 ZINC000653754941 562910851 /nfs/dbraw/zinc/91/08/51/562910851.db2.gz ZMUKCHBQCXHYLR-UHFFFAOYSA-N -1 1 503.580 4.223 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653757340 562911066 /nfs/dbraw/zinc/91/10/66/562911066.db2.gz HJCWKDGMKNSKDF-UHFFFAOYSA-N -1 1 559.644 4.336 1 0 KIAFMM CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4[O-])cc3)c(C)c2)CC1 ZINC000653758375 562911161 /nfs/dbraw/zinc/91/11/61/562911161.db2.gz KSXRKXOWCWUIAV-UHFFFAOYSA-N -1 1 600.697 4.168 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653758402 562911178 /nfs/dbraw/zinc/91/11/78/562911178.db2.gz VMHNCNBNTNMAKP-UHFFFAOYSA-N -1 1 572.687 4.251 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653760121 562911236 /nfs/dbraw/zinc/91/12/36/562911236.db2.gz QHOUWYKENUNHJU-UHFFFAOYSA-N -1 1 566.586 4.350 1 0 KIAFMM Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653773211 562911817 /nfs/dbraw/zinc/91/18/17/562911817.db2.gz WGJMLQXVMJDTEY-UHFFFAOYSA-N -1 1 578.716 4.313 1 0 KIAFMM O=C([O-])CCNc1nc(-n2cc3ccccc3n2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000653774614 562911897 /nfs/dbraw/zinc/91/18/97/562911897.db2.gz WPYJAUVCWNRUBU-UHFFFAOYSA-N -1 1 512.401 4.336 1 0 KIAFMM CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000006140546 561702554 /nfs/dbraw/zinc/70/25/54/561702554.db2.gz KTPDIMBPWGDQOJ-HNNXBMFYSA-N -1 1 502.495 4.152 3 0 KIAFMM CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000006140548 561702611 /nfs/dbraw/zinc/70/26/11/561702611.db2.gz KTPDIMBPWGDQOJ-OAHLLOKOSA-N -1 1 502.495 4.152 3 0 KIAFMM O=C([N-][C@H]1C[P@@](=O)(Oc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O)C(Cl)(Cl)Cl ZINC000013659979 561723362 /nfs/dbraw/zinc/72/33/62/561723362.db2.gz VTVBEJWKKLMUCQ-GRUUOMAWSA-N -1 1 508.722 4.090 3 0 KIAFMM O=C([N-][C@H]1C[P@](=O)(Oc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O)C(Cl)(Cl)Cl ZINC000013659982 561723345 /nfs/dbraw/zinc/72/33/45/561723345.db2.gz VTVBEJWKKLMUCQ-MSPQOXKPSA-N -1 1 508.722 4.090 3 0 KIAFMM